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107304 |
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Strong anharmonicity-assisted low lattice thermal conductivities and high thermoelectric performance in double-anion Mo2AB2 (A = S, Se, Te; B=Cl, Br, I) semiconductors |
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98401 |
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An artificial neural network potential for uranium metal at low pressures |
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Design of sign-reversible Berry phase effect in 2D magneto-valley material |
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87101 |
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Modulation of CO adsorption on 4,12,2-graphyne by Fe atom doping and applied electric field |
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Magnetic and electronic properties of bulk and two-dimensional FeBi2Te4: A first-principles study |
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86801 |
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Quantum tunneling in the surface diffusion of single hydrogen atoms on Cu(001) |
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A first-principles study on remote van der Waals epitaxy through a graphene monolayer on semiconductor substrates |
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Structural, electronic, and Li-ion mobility properties of garnet-type Li7La3Zr2O12 surface: An insight from first-principles calculations |
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Room temperature quantum anomalous Hall insulator in honeycomb lattice, RuCS3, with large magnetic anisotropy energy |
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Prediction of LiCrTe2 monolayer as a half-metallic ferromagnet with a high Curie temperature |
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Thermal transport properties of two-dimensional boron dichalcogenides from a first-principles and machine learning approach |
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Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN |
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Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K |
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Chin. Phys. B
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Single-layer intrinsic 2H-phase LuX2 (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect |
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Chin. Phys. B
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Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations |
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Chin. Phys. B
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27101 |
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First-principles prediction of quantum anomalous Hall effect in two-dimensional Co2Te lattice |
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Extraordinary mechanical performance in charged carbyne |
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Chin. Phys. B
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127303 |
Yezhu Lv(吕叶竹), Peiji Wang(王培吉), and Changwen Zhang(张昌文) |
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Manipulation of intrinsic quantum anomalous Hall effect in two-dimensional MoYN2CSCl MXene |
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Chin. Phys. B
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127203 |
Xin-Ke Liu(刘鑫柯), Xin-Yang Li(李欣阳), Miao-Juan Ren(任妙娟),Pei-Ji Wang(王培吉), and Chang-Wen Zhang(张昌文) |
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High-temperature nodal ring semimetal in two-dimensional honeycomb-kagome Mn2N3 lattice |
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Chin. Phys. B
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116104 |
Yuan-Yuan Jin(金园园), Jin-Quan Zhang(张金权), Shan Ling(凌山), Yan-Qi Wang(王妍琪), Song Li(李松), Fang-Guang Kuang(匡芳光), Zhi-Yan Wu(武志燕), and Chuan-Zhao Zhang(张传钊) |
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Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride |
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Chin. Phys. B
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117305 |
Yan Liu(刘妍), Ping Wang(王平), Ting Yang(杨婷), Qian Wu(吴茜), Yintang Yang(杨银堂), and Zhiyong Zhang(张志勇) |
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Steady-state and transient electronic transport properties of β-(AlxGa1-x)2O3/Ga2O3 heterostructures: An ensemble Monte Carlo simulation |
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Chin. Phys. B
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107306 |
Jia-Liang Chen(陈嘉亮), Hui-Jia Hu(胡慧佳), and Shi-Hao Wei(韦世豪) |
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Transition metal anchored on C9N4 as a single-atom catalyst for CO2 hydrogenation: A first-principles study |
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Chin. Phys. B
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106102 |
Jijun Huang(黄及军) and Xueling Lei(雷雪玲) |
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Identification of the phosphorus-doping defect in MgS as a potential qubit |
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Chin. Phys. B
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96301 |
Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)†, and Naigen Zhou(周耐根)‡ |
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First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries |
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Chin. Phys. B
2022 Vol.31 (9): 96301-096301
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86802 |
Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光) |
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Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study |
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Chin. Phys. B
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78402 |
Tonghe Ying(应通和), Jianbao Zhu(朱健保), and Wenguang Zhu(朱文光) |
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Machine learning potential aided structure search for low-lying candidates of Au clusters |
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Chin. Phys. B
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66205 |
Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红) |
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Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies |
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Chin. Phys. B
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56302 |
Ruoting Zhao(赵若廷), Bangyu Xing(邢邦昱), Huimin Mu(穆慧敏), Yuhao Fu(付钰豪), and Lijun Zhang(张立军) |
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Evaluation of performance of machine learning methods in mining structure—property data of halide perovskite materials |
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Chin. Phys. B
2022 Vol.31 (5): 56302-056302
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57101 |
Zhuo-Cheng Hong(洪卓呈), Pei Yao(姚佩), Yang Liu(刘杨), and Xu Zuo(左旭) |
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First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects |
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Chin. Phys. B
2022 Vol.31 (5): 57101-057101
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56105 |
Chun-Mei Li(李春梅), Shun-Jie Yang(杨顺杰), and Jin-Ping Zhou(周金萍) |
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Alloying and magnetic disordering effects on phase stability of Co2 YGa (Y=Cr, V, and Ni) alloys: A first-principles study |
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Chin. Phys. B
2022 Vol.31 (5): 56105-056105
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47105 |
Shuangxi Wang(王双喜) and Ping Zhang(张平) |
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Topological properties of Sb(111) surface: A first-principles study |
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Chin. Phys. B
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36104 |
Shan Feng(冯山), Ming Jiang(姜明), Qi-Hang Qiu(邱启航), Xiang-Hua Peng(彭祥花), Hai-Yan Xiao(肖海燕), Zi-Jiang Liu(刘子江), Xiao-Tao Zu(祖小涛), and Liang Qiao(乔梁) |
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First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice |
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Chin. Phys. B
2022 Vol.31 (3): 36104-036104
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37301 |
Xiuya Su(苏秀崖), Helin Qin(秦河林), Zhongbo Yan(严忠波), Dingyong Zhong(钟定永), and Donghui Guo(郭东辉) |
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Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe3GeTe2 van der Waals heterostructures |
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Chin. Phys. B
2022 Vol.31 (3): 37301-037301
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26104 |
Xin-Chao Yang(杨鑫超), Qun Wei(魏群), Mei-Guang Zhang(张美光), Ming-Wei Hu(胡明玮), Lin-Qian Li(李林茜), and Xuan-Min Zhu(朱轩民) |
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A new direct band gap silicon allotrope o-Si32 |
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Chin. Phys. B
2022 Vol.31 (2): 26104-026104
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26102 |
Hao Wang(王皓), Yaru Yin(殷亚茹), Xiong Yang(杨雄), Yanrui Guo(郭艳蕊), Ying Zhang(张颖), Huiyu Yan(严慧羽), Ying Wang(王莹), and Ping Huai(怀平) |
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First-principles study of two new boron nitride structures: C12-BN and O16-BN |
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Chin. Phys. B
2022 Vol.31 (2): 26102-026102
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17104 |
Huihui He(何慧卉) and Shenyuan Yang(杨身园) |
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First-principles study on improvement of two-dimensional hole gas concentration and confinement in AlN/GaN superlattices |
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Chin. Phys. B
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117107 |
Mavlanjan Rahman(买吾兰江·热合曼) and Jiuyang He(何久洋) |
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First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide |
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Chin. Phys. B
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117105 |
Qing Zhan(詹庆), Xiaoguang Luo(罗小光), Hao Zhang(张皓), Zhenxiao Zhang(张振霄), Dongdong Liu(刘冬冬), and Yingchun Cheng(程迎春) |
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Carrier and magnetism engineering for monolayer SnS2 by high throughput first-principles calculations |
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Chin. Phys. B
2021 Vol.30 (11): 117105-117105
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107305 |
Xing Li(李兴), Yanfeng Ge(盖彦峰), Jun Li(李军), Wenhui Wan(万文辉), and Yong Liu(刘永) |
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Electronic and magnetic properties of single-layer and double-layer VX2 (X=Cl, Br) under biaxial stress |
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Chin. Phys. B
2021 Vol.30 (10): 107305-107305
[Abstract]
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103101 |
Yajing Zhang(张亚婧), Keke Song(宋可可), Shuo Cao(曹硕), Xiaodong Jian(建晓东), and Ping Qian(钱萍) |
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Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO2 (110) surface |
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Chin. Phys. B
2021 Vol.30 (10): 103101-103101
[Abstract]
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[HTML 0 KB]
[PDF 1867 KB]
(84)
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106807 |
Lei Gao(高蕾), Yan-Fang Zhang(张艳芳), Jia-Tao Sun(孙家涛), and Shixuan Du(杜世萱) |
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Band engineering of honeycomb monolayer CuSe via atomic modification |
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Chin. Phys. B
2021 Vol.30 (10): 106807-106807
[Abstract]
(334)
[HTML 1 KB]
[PDF 1366 KB]
(107)
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97101 |
Xue-Hua Liu(刘雪华), Wei-Feng Xie(谢伟锋), Yang Liu(刘杨), and Xu Zuo(左旭) |
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Passivation and dissociation of Pb-type defects at a-SiO2/Si interface |
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Chin. Phys. B
2021 Vol.30 (9): 97101-097101
[Abstract]
(421)
[HTML 1 KB]
[PDF 1880 KB]
(156)
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87307 |
Jianbao Zhu(朱健保), Wei Qin(秦维), and Wenguang Zhu(朱文光) |
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Giant Rashba-like spin-orbit splitting with distinct spin texture in two-dimensional heterostructures |
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Chin. Phys. B
2021 Vol.30 (8): 87307-087307
[Abstract]
(587)
[HTML 1 KB]
[PDF 2029 KB]
(237)
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88201 |
Xin Wang(王鑫), Bojun Wang(汪博筠), Jiachao Yang(杨家超), Qiwen Ran(冉淇文), Jian Zou(邹剑), Pengyu Chen(陈鹏宇), Li Li(李莉), Liping Wang(王丽平), and Xiaobin Niu(牛晓滨) |
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In situ formed FeS2@CoS cathode for long cycling life lithium-ion battery |
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Chin. Phys. B
2021 Vol.30 (8): 88201-088201
[Abstract]
(425)
[HTML 1 KB]
[PDF 2976 KB]
(143)
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83101 |
Hao-Ran Zhu(祝浩然), Jia-Liang Chen(陈嘉亮), and Shi-Hao Wei(韦世豪) |
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Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C2N) as a photocatalyst for nitrogen fixation: A first-principles study |
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Chin. Phys. B
2021 Vol.30 (8): 83101-083101
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(319)
[HTML 1 KB]
[PDF 2936 KB]
(30)
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76401 |
Min Wu(吴旻), Ye-Feng Wu(吴烨峰), and Yi Ma(马毅) |
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Anomalous bond-length behaviors of solid halogens under pressure |
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Chin. Phys. B
2021 Vol.30 (7): 76401-076401
[Abstract]
(455)
[HTML 1 KB]
[PDF 4332 KB]
(56)
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76301 |
Ru-Yi Zhao(赵如意), Xun-Wang Yan(闫循旺), and Miao Gao(高淼) |
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Inverted V-shaped evolution of superconducting temperature in SrBC under pressure |
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Chin. Phys. B
2021 Vol.30 (7): 76301-076301
[Abstract]
(419)
[HTML 1 KB]
[PDF 4161 KB]
(231)
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76105 |
Chao Jin(金超), Feng-Zhu Ren(任凤竹), Wei Sun(孙伟), Jing-Yu Li(李静玉), Bing Wang(王冰), and Qin-Fen Gu(顾勤奋) |
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Magnetoelectric coupling effect of polarization regulation in BiFeO3/LaTiO3 heterostructures |
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Chin. Phys. B
2021 Vol.30 (7): 76105-076105
[Abstract]
(354)
[HTML 1 KB]
[PDF 3241 KB]
(74)
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77405 |
Wei Zhang(张伟), Xiao-Qiang Zhang(张晓强), Lei Liu(刘蕾), Zhao-Qi Wang(王朝棋), and Zhi-Guo Li(李治国) |
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Two-dimensional square-Au2S monolayer: A promising thermoelectric material with ultralow lattice thermal conductivity and high power factor |
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Chin. Phys. B
2021 Vol.30 (7): 77405-077405
[Abstract]
(451)
[HTML 1 KB]
[PDF 2277 KB]
(99)
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76104 |
Shijie Liu(刘世杰) and Hui Du(杜慧) |
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A novel two-dimensional SiO sheet with high-stability, strain tunable electronic structure, and excellent mechanical properties |
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Chin. Phys. B
2021 Vol.30 (7): 76104-076104
[Abstract]
(397)
[HTML 1 KB]
[PDF 1020 KB]
(127)
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76801 |
Zhao-Yong Jiao(焦照勇), Yi-Ran Wang(王怡然), Yong-Liang Guo(郭永亮), and Shu-Hong Ma(马淑红) |
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Strain-tunable electronic and optical properties of h-BN/BC3 heterostructure with enhanced electron mobility |
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Chin. Phys. B
2021 Vol.30 (7): 76801-076801
[Abstract]
(345)
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[PDF 2163 KB]
(33)
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73101 |
Hui Wan(万惠), Zhixiao Liu(刘智骁), Guangdong Liu(刘广东), Shuaiyu Yi(易帅玉), Fei Gao(高飞), Huiqiu Deng(邓辉球), Dingwang Yuan(袁定旺), and Wangyu Hu(胡望宇) |
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A strategy to improve the electrochemical performance of Ni-rich positive electrodes: Na/F-co-doped LiNi0.6Mn0.2Co0.2O2 |
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Chin. Phys. B
2021 Vol.30 (7): 73101-073101
[Abstract]
(405)
[HTML 1 KB]
[PDF 1882 KB]
(147)
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76107 |
Bin-Hua Chu(初斌华) and Yuan Zhao(赵元) |
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Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness |
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Chin. Phys. B
2021 Vol.30 (7): 76107-076107
[Abstract]
(465)
[HTML 1 KB]
[PDF 1562 KB]
(105)
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67104 |
Xu Liu(刘旭), Jun-Chao Huang(黄俊超), and Xiang-Mei Duan(段香梅) |
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Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation |
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Chin. Phys. B
2021 Vol.30 (6): 67104-067104
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(348)
[HTML 0 KB]
[PDF 3877 KB]
(54)
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67803 |
Ying-Ying Yang(杨莹莹), Pei Gong(龚裴), Wan-Duo Ma(马婉铎), Rui Hao(郝锐), and Xiao-Yong Fang(房晓勇) |
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Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes |
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Chin. Phys. B
2021 Vol.30 (6): 67803-067803
[Abstract]
(481)
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[PDF 1287 KB]
(119)
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57102 |
Zi Li(李孜), Wei-Jie Li(李伟节), Cong Wang(王聪), Dafang Li(李大芳), Wei Kang(康炜), Xian-Tu He(贺贤土), and Ping Zhang(张平) |
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First-principles calculations of K-shell x-ray absorption spectra for warm dense ammonia |
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Chin. Phys. B
2021 Vol.30 (5): 57102-057102
[Abstract]
(315)
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56801 |
Chun Zhou(周淳), Junchao Huang(黄俊超), and Xiangmei Duan(段香梅) |
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Two-dimensional PC3 as a promising anode material for potassium-ion batteries: First-principles calculations |
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Chin. Phys. B
2021 Vol.30 (5): 56801-056801
[Abstract]
(368)
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57101 |
Bo Chen(陈波), Xiang-Qian Li(李向前), Lin Xue(薛林), Yan Han(韩燕), Zhi Yang(杨致), and Long-Long Zhang(张龙龙) |
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First-principles investigation of the valley and electrical properties of carbon-doped α-graphyne-like BN sheet |
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Chin. Phys. B
2021 Vol.30 (5): 57101-057101
[Abstract]
(467)
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56202 |
Cheng-Bin Zhang(张成斌), Wei-Dong Li(李卫东), Ping Zhang(张平), and Bao-Tian Wang(王保田) |
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High-pressure elastic anisotropy and superconductivity of hafnium: A first-principles calculation |
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Chin. Phys. B
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(388)
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47104 |
Xin Gao(高鑫), Yunliang Yue(乐云亮), Yang Liu(刘杨), and Xu Zuo(左旭) |
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First-principles calculations of F-, Cl-, and N-related defects of amorphous SiO 2 and their impacts on carrier trapping and proton release |
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Chin. Phys. B
2021 Vol.30 (4): 47104-
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46101 |
Bin-Hua Chu(初斌华), Yuan Zhao(赵元), and De-Hua Wang(王德华) |
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Ground-state structure and physical properties of YB 3 predicted from first-principles calculations |
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Chin. Phys. B
2021 Vol.30 (4): 46101-
[Abstract]
(248)
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[PDF 1223 KB]
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47101 |
Wei Hu(胡伟), Ying Tian(田颖), Hong-Tao Xue(薛红涛), Wen-Sheng Li(李文生), and Fu-Ling Tang(汤富领) |
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Passivation of PEA+ to MAPbI3 (110) surface states by first-principles calculations |
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Chin. Phys. B
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[Abstract]
(350)
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46302 |
Junping Hu(胡军平), Zhangyin Wang(王章寅), Genrui Zhang(张根瑞), Yu Liu(刘宇), Ning Liu(刘宁), Wei Li(李未), Jianwen Li(李健文), Chuying Ouyang(欧阳楚英), and Shengyuan A. Yang(杨声远) |
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Two-dimensional MnN utilized as high-capacity anode for Li-ion batteries |
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Chin. Phys. B
2021 Vol.30 (4): 46302-
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(575)
[HTML 1 KB]
[PDF 1351 KB]
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36202 |
Diyou Jiang(姜迪友), Wenbo Xiao(肖文波), and Sanqiu Liu(刘三秋) |
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Structural, mechanical, electronic properties, and Debye temperature of quaternary carbide Ti3NiAl2C ceramics under high pressure: A first-principles study |
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Chin. Phys. B
2021 Vol.30 (3): 36202-
[Abstract]
(410)
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34401 |
Zheng Chang(常征), Kunpeng Yuan(苑昆鹏), Zhehao Sun(孙哲浩), Xiaoliang Zhang(张晓亮), Yufei Gao(高宇飞), Xiaojing Gong(弓晓晶), and Dawei Tang(唐大伟) |
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First-principles analysis of phonon thermal transport properties of two-dimensional WS2/WSe2 heterostructures |
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Chin. Phys. B
2021 Vol.30 (3): 34401-
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(460)
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27305 |
Shuai Yang(杨帅), Zhiyong Wang(王志勇), Xueqiong Dai(戴学琼), Jianrong Xiao(肖剑荣), and Mengqiu Long(龙孟秋) |
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A first-principles study on zigzag phosphorene nanoribbons terminated by transition metal atoms |
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Chin. Phys. B
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[Abstract]
(408)
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[PDF 662 KB]
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26301 |
Jia Shi(史佳), Lei Wang(王蕾), and Qiang Gu(顾强) |
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First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst |
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Chin. Phys. B
2021 Vol.30 (2): 26301-0
[Abstract]
(340)
[HTML 1 KB]
[PDF 1555 KB]
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Chun-Ying Pu(濮春英), Rong-Mei Yu(于荣梅), Ting Wang(王婷), Zhen-Yan X\"ue(薛振彦), Yong-Sheng Zhu(朱永胜), and Da-Wei Zhou(周大伟) |
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Structure prediction, electronic, and mechanical properties of alkali metal MB12 ( M= Be, Mg, Ca, Sr) from first principles |
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Chin. Phys. B
2021 Vol.30 (1): 17102-
[Abstract]
(367)
[HTML 1 KB]
[PDF 1422 KB]
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16403 |
Minru Wen(文敏儒), Xing Xie(谢兴), Zhixun Xie(谢植勋), Huafeng Dong(董华锋), Xin Zhang(张欣), Fugen Wu(吴福根), and Chong-Yu Wang(王崇愚) |
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Novel structures and mechanical properties of Zr2N: Ab initio description under high pressures |
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Chin. Phys. B
2021 Vol.30 (1): 16403-
[Abstract]
(363)
[HTML 1 KB]
[PDF 1847 KB]
(62)
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16402 |
Xiaoyu Wang(王啸宇), Xue Wang(王雪), Hongshuai Zou(邹洪帅), Yuhao Fu(付钰豪), Xin He(贺欣), and Lijun Zhang(张立军) |
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Temperature-induced phase transition of two-dimensional semiconductor GaTe |
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Chin. Phys. B
2021 Vol.30 (1): 16402-
[Abstract]
(404)
[HTML 1 KB]
[PDF 3175 KB]
(206)
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16101 |
Yong-Liang Guo(郭永亮), Jun-Hong Wei(韦俊红), Xiao Liu(刘潇), Xue-Zhi Ke(柯学志), and Zhao-Yong Jiao(焦照勇) |
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Ab initio study on crystal structure and phase stability of ZrC2 under high pressure |
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Chin. Phys. B
2021 Vol.30 (1): 16101-
[Abstract]
(375)
[HTML 1 KB]
[PDF 2400 KB]
(105)
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126501 |
Weiqiang Wang(王巍强), Zhenhong Dai(戴振宏), Qi Zhong(钟琦), Yinchang Zhao(赵银昌), and Sheng Meng(孟胜) |
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Low lattice thermal conductivity and high figure of merit in p-type doped K3IO |
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Chin. Phys. B
2020 Vol.29 (12): 126501-
[Abstract]
(356)
[HTML 1 KB]
[PDF 977 KB]
(44)
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118401 |
Pei Zhang(张培), Tao Ouyang(欧阳滔), Chao Tang(唐超), Chao-Yu He(何朝宇), Jin Li(李金), Chun-Xiao Zhang(张春小), and Jian-Xin Zhong(钟建新) |
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Thermoelectric properties of orthorhombic silicon allotrope Si (oP32) from first-principles calculations |
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Chin. Phys. B
2020 Vol.29 (11): 118401-
[Abstract]
(348)
[HTML 1 KB]
[PDF 9472 KB]
(66)
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108103 |
Qian-Xing Chen(陈前行), Hao Yang(杨浩), and Gang Chen(陈刚)† |
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Theoretical studies on alloying of germanene supported on Al (111) substrate |
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Chin. Phys. B
2020 Vol.29 (10): 108103-
[Abstract]
(769)
[HTML 1 KB]
[PDF 16219 KB]
(78)
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117304 |
Ling-Zhi Cao(曹凌志), Peng-Ju Wang(王鹏举), Lin-Wei Sai(赛琳伟), Jie Fu(付洁), and Xiang-Mei Duan(段香梅) |
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Artificial neural network potential for gold clusters |
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Chin. Phys. B
2020 Vol.29 (11): 117304-
[Abstract]
(501)
[HTML 1 KB]
[PDF 966 KB]
(214)
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116804 |
Peiwei You(游佩桅), Jiyu Xu(徐纪玉), Cui Zhang(张萃), and Sheng Meng(孟胜)$ |
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Water on surfaces from first-principles molecular dynamics |
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Chin. Phys. B
2020 Vol.29 (11): 116804-
[Abstract]
(525)
[HTML 1 KB]
[PDF 1229 KB]
(359)
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96101 |
Chuanxi Zhu(朱传喜), Tao Yu(于涛) |
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Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study |
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Chin. Phys. B
2020 Vol.29 (9): 96101-096101
[Abstract]
(678)
[HTML 0 KB]
[PDF 1170 KB]
(86)
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93601 |
Hui Wang(王翚), Ze-Yu Zhang(张泽宇), Xiao-Wu Cai(蔡小五), Zi-Han Liu(刘子晗), Yong-Xiang Zhang(张永翔), Zhen-Long Lv(吕珍龙), Wei-Wei Ju(琚伟伟), Hui-Hui Liu(刘汇慧), Tong-Wei Li(李同伟), Gang Liu(刘钢), Hai-Sheng Li(李海生), Hai-Tao Yan(闫海涛), Min Feng(冯敏) |
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Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations |
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Chin. Phys. B
2020 Vol.29 (9): 93601-093601
[Abstract]
(539)
[HTML 0 KB]
[PDF 2142 KB]
(78)
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96301 |
Wenyu Fang(方文玉), Wenbin Kang(康文斌), Jun Zhao(赵军), Pengcheng Zhang(张鹏程) |
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Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation |
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Chin. Phys. B
2020 Vol.29 (9): 96301-096301
[Abstract]
(686)
[HTML 0 KB]
[PDF 1142 KB]
(141)
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87103 |
Yurou Guan(官雨柔), Lingling Song(宋玲玲), Hui Zhao(赵慧), Renjun Du(杜仁君), Liming Liu(刘力铭), Cuixia Yan(闫翠霞), Jinming Cai(蔡金明) |
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Two-dimensional hexagonal Zn3Si2 monolayer: Dirac cone material and Dirac half-metallic manipulation |
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Chin. Phys. B
2020 Vol.29 (8): 87103-087103
[Abstract]
(524)
[HTML 0 KB]
[PDF 1447 KB]
(136)
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76201 |
Peng Wang(王鹏), Ning-Chao Zhang(张宁超), Cheng-Lu Jiang(蒋城露), Fu-Sheng Liu(刘福生), Zheng-Tang Liu(刘正堂), Qi-Jun Liu(刘其军) |
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Structural, mechanical, and electronic properties of Zr-Te compounds from first-principles calculations |
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Chin. Phys. B
2020 Vol.29 (7): 76201-076201
[Abstract]
(509)
[HTML 0 KB]
[PDF 1463 KB]
(159)
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76102 |
Xing-Yi Tan(谭兴毅), Li-Li Liu(刘利利), Da-Hua Ren(任达华) |
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Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain |
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Chin. Phys. B
2020 Vol.29 (7): 76102-076102
[Abstract]
(419)
[HTML 0 KB]
[PDF 5238 KB]
(99)
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77508 |
Ben-Chao Gong(龚本超), Huan-Cheng Yang(杨焕成), Kui Jin(金魁), Kai Liu(刘凯), Zhong-Yi Lu(卢仲毅) |
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Degenerate antiferromagnetic states in spinel oxide LiV2O4 |
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Chin. Phys. B
2020 Vol.29 (7): 77508-077508
[Abstract]
(586)
[HTML 0 KB]
[PDF 1306 KB]
(184)
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67702 |
Ting Wang(王挺), Yan-Chen Fan(樊晏辰), Jie Xing(邢洁), Ze Xu(徐泽), Geng Li(李庚), Ke Wang(王轲), Jia-Gang Wu(吴家刚), Jian-Guo Zhu(朱建国) |
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First-principles calculation of influences of La-doping on electronic structures of KNN lead-free ceramics |
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Chin. Phys. B
2020 Vol.29 (6): 67702-067702
[Abstract]
(538)
[HTML 1 KB]
[PDF 614 KB]
(171)
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66103 |
Sha-Sha Zhang(张莎莎), Zheng-Jun Yao(姚正军), Xiang-Shan Kong(孔祥山), Liang Chen(陈良), Jing-Yu Qin(秦敬玉) |
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First-principles calculations of solute-vacancy interactions in aluminum |
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Chin. Phys. B
2020 Vol.29 (6): 66103-066103
[Abstract]
(602)
[HTML 1 KB]
[PDF 1360 KB]
(124)
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58104 |
Bao Lei(雷宝), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱) |
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Prediction of structured void-containing 1T-PtTe2 monolayer with potential catalytic activity for hydrogen evolution reaction |
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Chin. Phys. B
2020 Vol.29 (5): 58104-058104
[Abstract]
(501)
[HTML 1 KB]
[PDF 796 KB]
(168)
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43103 |
Dianwu Wang(王殿武), Chongyu Wang(王崇愚), Tao Yu(于涛), Wenqing Liu(刘文庆) |
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Re effects in model Ni-based superalloys investigated with first-principles calculations and atom probe tomography |
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Chin. Phys. B
2020 Vol.29 (4): 43103-043103
[Abstract]
(556)
[HTML 1 KB]
[PDF 7795 KB]
(110)
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47103 |
Bao-Hua Zhou(周保花), Fu-Jie Zhang(张福杰), Xiao Liu(刘笑), Yu Song(宋宇), Xu Zuo(左旭) |
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Ab initio calculations on oxygen vacancy defects in strained amorphous silica |
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Chin. Phys. B
2020 Vol.29 (4): 47103-047103
[Abstract]
(519)
[HTML 1 KB]
[PDF 1672 KB]
(157)
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37304 |
Ya-Lin Li(李亚林), Pei Gong(龚裴), Xiao-Yong Fang(房晓勇) |
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Comparative study on transport properties of N-, P-, and As-doped SiC nanowires: Calculated based on first principles |
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Chin. Phys. B
2020 Vol.29 (3): 37304-037304
[Abstract]
(615)
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[PDF 1418 KB]
(118)
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36201 |
Chun-Yao Zhang(张春尧), Fu-Yang Tian(田付阳), Xiao-Dong Ni(倪晓东) |
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First-principles investigation on ideal strength of B2 NiAl and NiTi alloys |
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Chin. Phys. B
2020 Vol.29 (3): 36201-036201
[Abstract]
(561)
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[PDF 2090 KB]
(155)
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28803 |
Xiaowei Jiang(江小蔚), Wan-Jian Yin(尹万健) |
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Designing solar-cell absorber materials through computational high-throughput screening |
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Chin. Phys. B
2020 Vol.29 (2): 28803-028803
[Abstract]
(751)
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[PDF 4510 KB]
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128703 |
Zhao-Qin Chu(储兆琴), Xiao Gu(顾晓), Xiang-Mei Duan(段香梅) |
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High efficiency hydrogen purification through P2C3 membrane: A theoretical study |
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Chin. Phys. B
2019 Vol.28 (12): 128703-128703
[Abstract]
(523)
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(107)
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126802 |
Jinli Cao(曹金利), Wen Yang(杨文), Xinfu He(贺新福) |
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Segregation behavior and embrittling effect of lanthanide La, Ce, Pr, and Nd at Σ3(111) tilt symmetric grain boundary in α-Fe |
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Chin. Phys. B
2019 Vol.28 (12): 126802-126802
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[PDF 979 KB]
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113101 |
Yan-Ling Hu(胡燕玲), Hao-Ran Zhu(祝浩然), Shi-Hao Wei(韦世豪) |
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Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO2 by CO: First-principles study |
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Chin. Phys. B
2019 Vol.28 (11): 113101-113101
[Abstract]
(437)
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[PDF 921 KB]
(184)
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107101 |
Jing Liu(刘婧), Ya-Qiang Ma(马亚强), Ya-Wei Dai(戴雅薇), Yang Chen(陈炀), Yi Li(李依), Ya-Nan Tang(唐亚楠), Xian-Qi Dai(戴宪起) |
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Electronic properties of size-dependent MoTe2/WTe2 heterostructure |
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Chin. Phys. B
2019 Vol.28 (10): 107101-107101
[Abstract]
(616)
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(244)
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86104 |
Dahua Ren(任达华), Xingyi Tan(谭兴毅), Teng Zhang(张腾), Yuan Zhang(张源) |
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Electronic and optical properties of GaN-MoS2 heterostructure from first-principles calculations |
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Chin. Phys. B
2019 Vol.28 (8): 86104-086104
[Abstract]
(629)
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[PDF 901 KB]
(276)
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78201 |
Shu-Ying Zhong(钟淑英), Jing Shi(石晶), Wen-Wei Luo(罗文崴), Xue-Ling Lei(雷雪玲) |
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First-principles insight into Li and Na ion storage in graphene oxide |
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Chin. Phys. B
2019 Vol.28 (7): 78201-078201
[Abstract]
(668)
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[PDF 1230 KB]
(163)
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78106 |
Hong-Ping Yang(杨宏平), Wen-Juan Yuan(原文娟), Jun Luo(罗俊), Jing Zhu(朱静) |
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Modulation of magnetic and electrical properties of bilayer graphene quantum dots using rotational stacking faults |
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Chin. Phys. B
2019 Vol.28 (7): 78106-078106
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(466)
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(278)
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46803 |
Bao Lei(雷宝), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱) |
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Band engineering of B2H2 nanoribbons |
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Chin. Phys. B
2019 Vol.28 (4): 46803-046803
[Abstract]
(649)
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[PDF 1577 KB]
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47101 |
Fu-Ning Wang(王芙凝), Ji-Chao Li(李吉超), Yi Li(李宜), Xin-Miao Zhang(张鑫淼), Xue-Jin Wang(王学晋), Yu-Fei Chen(陈宇飞), Jian Liu(刘剑), Chun-Lei Wang(王春雷), Ming-Lei Zhao(赵明磊), Liang-Mo Mei(梅良模) |
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Prediction of high-mobility two-dimensional electron gas at KTaO3-based heterointerfaces |
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Chin. Phys. B
2019 Vol.28 (4): 47101-047101
[Abstract]
(571)
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[PDF 999 KB]
(152)
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46301 |
Ning-Ning Zhang(张宁宁), Yu-Juan Zhang(张玉娟), Yu Yang(杨宇), Ping Zhang(张平), Chang-Chun Ge(葛昌纯) |
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First-principles study of structural, mechanical, and electronic properties of W alloying with Zr |
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Chin. Phys. B
2019 Vol.28 (4): 46301-046301
[Abstract]
(867)
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[PDF 563 KB]
(301)
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37301 |
Xin He(贺欣), Ji-Biao Li(李佶彪) |
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Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study |
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Chin. Phys. B
2019 Vol.28 (3): 37301-037301
[Abstract]
(643)
[HTML 1 KB]
[PDF 1207 KB]
(164)
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37101 |
Lingling Song(宋玲玲), Lizhi Zhang(张礼智), Yurou Guan(官雨柔), Jianchen Lu(卢建臣), Cuixia Yan(闫翠霞), Jinming Cai(蔡金明) |
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Graphene-like Be3X2 (X=C, Si, Ge, Sn): A new family of two-dimensional topological insulators |
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Chin. Phys. B
2019 Vol.28 (3): 37101-037101
[Abstract]
(1074)
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[PDF 1748 KB]
(288)
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16105 |
Hui Du(杜慧), Shijie Liu(刘世杰), Guoling Li(李国岭), Liben Li(李立本), Xueshen Liu(刘学深), Bingbing Liu(刘冰冰) |
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Versatile GaInO3-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics |
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Chin. Phys. B
2019 Vol.28 (1): 16105-016105
[Abstract]
(755)
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[PDF 1250 KB]
(134)
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17107 |
Xi-Long Dou(豆喜龙), Xiao-Yu Kuang(邝小渝), Xin-Xin Xia(夏欣欣), Meng Ju(巨濛) |
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Exploration of the structural and optical properties of a red-emitting phosphor K2TiF6:Mn4+ |
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Chin. Phys. B
2019 Vol.28 (1): 17107-017107
[Abstract]
(479)
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[PDF 1445 KB]
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126201 |
Shanyu Quan(权善玉), Xudong Zhang(张旭东), Cong Liu(刘聪), Wei Jiang(姜伟) |
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First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds |
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Chin. Phys. B
2018 Vol.27 (12): 126201-126201
[Abstract]
(491)
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[PDF 2753 KB]
(174)
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128103 |
Kesong Yang(杨可松) |
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High-throughput design of functional materials using materials genome approach |
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Chin. Phys. B
2018 Vol.27 (12): 128103-128103
[Abstract]
(644)
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[PDF 6240 KB]
(532)
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126302 |
Wei Xia(夏威), Jie Zhang(张洁), Gui-Qin Huang(黄桂芹) |
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The superconducting properties of a Pb/MoTe2/Pb heterostructure:First-principles calculations within the anisotropic Migdal-Eliashberg theory |
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Chin. Phys. B
2018 Vol.27 (12): 126302-126302
[Abstract]
(646)
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[PDF 4717 KB]
(171)
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118801 |
Gen-Cai Guo(郭根材), Changhao Wang(王长昊), Bang-Ming Ming(明帮铭), Si-Wei Luo(罗斯玮), Heng Su(苏恒), Bo-Ya Wang(王博亚), Ming Zhang(张铭), Hai-Jun Yu(尉海军), Ru-Zhi Wang(王如志) |
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High capacity sodium-rich layered oxide cathode for sodium-ion batteries |
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Chin. Phys. B
2018 Vol.27 (11): 118801-118801
[Abstract]
(648)
[HTML 1 KB]
[PDF 1621 KB]
(313)
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117102 |
Shenyuan Yang(杨身园), Jing Li(李静), Shu-Shen Li(李树深) |
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Antiferromagnetic–ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping |
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Chin. Phys. B
2018 Vol.27 (11): 117102-117102
[Abstract]
(752)
[HTML 1 KB]
[PDF 2057 KB]
(236)
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117101 |
Jin-Ping Li(李金平), Song-He Meng(孟松鹤), Han-Tao Lu(陆汉涛), Takami Tohyama(遠山貴巳) |
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First-principles study on the mechanics, optical, and phonon properties of carbon chains |
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Chin. Phys. B
2018 Vol.27 (11): 117101-117101
[Abstract]
(742)
[HTML 1 KB]
[PDF 653 KB]
(158)
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117505 |
Ruilin Han(韩瑞林), Yu Yan(闫羽) |
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Magnetism induced by Mn atom doping in SnO monolayer |
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Chin. Phys. B
2018 Vol.27 (11): 117505-117505
[Abstract]
(493)
[HTML 1 KB]
[PDF 1740 KB]
(181)
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106801 |
Yong Yang(杨勇), Fu-Chi Liu(刘富池), Yoshiyuki Kawazoe(川添良幸) |
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Adsorption and diffusion of F2 molecules on pristine graphene |
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Chin. Phys. B
2018 Vol.27 (10): 106801-106801
[Abstract]
(723)
[HTML 1 KB]
[PDF 1082 KB]
(218)
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107101 |
Tong Zhang(张桐), Hai-Qing Yin(尹海清), Cong Zhang(张聪), Xuan-Hui Qu(曲选辉), Qing-Jun Zheng(郑清军) |
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Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations |
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Chin. Phys. B
2018 Vol.27 (10): 107101-107101
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(558)
[HTML 1 KB]
[PDF 2244 KB]
(225)
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97105 |
Min Sun(孙敏), Chong-Yu Wang(王崇愚), Ji-Ping Liu(刘吉平) |
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Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy |
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Chin. Phys. B
2018 Vol.27 (9): 97105-097105
[Abstract]
(581)
[HTML 1 KB]
[PDF 995 KB]
(173)
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97102 |
Baokun Lu(路宝坤), Chong-Yu Wang(王崇愚), Zhihui Du(都志辉) |
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Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study |
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Chin. Phys. B
2018 Vol.27 (9): 97102-097102
[Abstract]
(800)
[HTML 1 KB]
[PDF 936 KB]
(203)
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97101 |
Yan-Long Fu(付艳龙), Chang-Kai Li(李长楷), Zhao-Jun Zhang(张昭军), Hai-Bo Sang(桑海波), Wei Cheng(程伟), Feng-Shou Zhang(张丰收) |
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Electronic properties of defects in Weyl semimetal tantalum arsenide |
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Chin. Phys. B
2018 Vol.27 (9): 97101-097101
[Abstract]
(616)
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[PDF 3693 KB]
(262)
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86104 |
Xing Liu(刘星), Hui-Qing Fan(樊慧庆) |
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First principles study on lattice vibration and electrical properties of layered perovskite Sr2M2O7 (M=Nb, Ta) |
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Chin. Phys. B
2018 Vol.27 (8): 86104-086104
[Abstract]
(598)
[HTML 1 KB]
[PDF 1919 KB]
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83601 |
Han-Xing Zhang(张汉星), Chao-Hao Hu(胡朝浩), Dian-Hui Wang(王殿辉), Yan Zhong(钟燕), Huai-Ying Zhou(周怀营), Guang-Hui Rao(饶光辉) |
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Structural evolutions and electronic properties of AunGd (n=6-15) small clusters: A first principles study |
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Chin. Phys. B
2018 Vol.27 (8): 83601-083601
[Abstract]
(604)
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[PDF 1663 KB]
(149)
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77104 |
Baokun Lu(路宝坤), Chongyu Wang(王崇愚) |
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The effects of combining alloying elements on the elastic properties of γ-Ni in Ni-based superalloy: High-throughput first-principles calculations |
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Chin. Phys. B
2018 Vol.27 (7): 77104-077104
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(657)
[HTML 1 KB]
[PDF 1597 KB]
(208)
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63103 |
Xiang-Yue Liu(刘湘月), Hong Zhang(张红), Xin-Lu Cheng(程新路) |
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Effect of nickel segregation on CuΣ9 grain boundary undergone shear deformations |
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Chin. Phys. B
2018 Vol.27 (6): 63103-063103
[Abstract]
(836)
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[PDF 19342 KB]
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60306 |
Yan-Chao She(佘彦超), Zhao Wei(魏昭), Kai-Wu Luo(罗开武), Yong Li(李勇), Yun Zhang(张云), Wei-Xi Zhang(张蔚曦) |
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Electronic and magnetic properties of semihydrogenated, fully hydrogenated monolayer and bilayer MoN2 sheets |
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Chin. Phys. B
2018 Vol.27 (6): 60306-060306
[Abstract]
(609)
[HTML 0 KB]
[PDF 2434 KB]
(240)
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67103 |
Huan-Cheng Yang(杨焕成), Kai Liu(刘 凯), Zhong-Yi Lu(卢仲毅) |
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Magnetic interactions in a proposed diluted magnetic semiconductor (Ba1-xKx)(Zn1-yMny)2P2 |
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Chin. Phys. B
2018 Vol.27 (6): 67103-067103
[Abstract]
(646)
[HTML 1 KB]
[PDF 1195 KB]
(326)
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66103 |
Cheng Zhang(张诚), Shaolong Tang(唐少龙), Mingsen Deng(邓明森), Youwei Du(都有为) |
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Li adsorption on monolayer and bilayer MoS2 as an ideal substrate for hydrogen storage |
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Chin. Phys. B
2018 Vol.27 (6): 66103-066103
[Abstract]
(591)
[HTML 0 KB]
[PDF 5245 KB]
(223)
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57701 |
Jingjing Wu(吴静静), Xin Tang(唐鑫), Fei Long(龙飞), Biyu Tang(唐壁玉) |
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Effect of O-O bonds on p-type conductivity in Ag-doped ZnO twin grain boundaries |
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Chin. Phys. B
2018 Vol.27 (5): 57701-057701
[Abstract]
(629)
[HTML 0 KB]
[PDF 2207 KB]
(238)
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46301 |
Xin Kong(孔鑫), Miao Gao(高淼), Xun-Wang Yan(闫循旺), Zhong-Yi Lu(卢仲毅), Tao Xiang(向涛) |
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Superconductivity in electron-doped arsenene |
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Chin. Phys. B
2018 Vol.27 (4): 46301-046301
[Abstract]
(993)
[HTML 1 KB]
[PDF 3158 KB]
(379)
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37102 |
Yunliang Yue(乐云亮), Yu Song(宋宇), Xu Zuo(左旭) |
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First-principles investigations of proton generation in α-quartz |
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Chin. Phys. B
2018 Vol.27 (3): 37102-037102
[Abstract]
(646)
[HTML 1 KB]
[PDF 4927 KB]
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36501 |
Yang Hong(洪扬), Jingchao Zhang(张景超), Xiao Cheng Zeng(曾晓成) |
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Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies |
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Chin. Phys. B
2018 Vol.27 (3): 36501-036501
[Abstract]
(698)
[HTML 1 KB]
[PDF 5713 KB]
(504)
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27701 |
Zhenye Zhu(朱振业) |
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First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO3-based superlattices |
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Chin. Phys. B
2018 Vol.27 (2): 27701-027701
[Abstract]
(532)
[HTML 1 KB]
[PDF 1575 KB]
(339)
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26101 |
Yong Li(李勇), Xue-Fang Dai(代学芳), Guo-Dong Liu(刘国栋), Zhi-Yang Wei(魏志阳), En-Ke Liu(刘恩克), Xiao-Lei Han(韩小磊), Zhi-Wei Du(杜志伟), Xue-Kui Xi(郗学奎), Wen-Hong Wang(王文洪), Guang-Heng Wu(吴光恒) |
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Structural, magnetic properties, and electronic structure of hexagonal FeCoSn compound |
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Chin. Phys. B
2018 Vol.27 (2): 26101-026101
[Abstract]
(628)
[HTML 1 KB]
[PDF 2156 KB]
(330)
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13102 |
Zhi-Yuan Zhang(张志远), Wan-Run Jiang(姜万润), Bo Wang(王波), Yan-Qiang Yang(杨延强), Zhi-Gang Wang(王志刚) |
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Spin polarization and dispersion effects in emergence of roaming transition state for nitrobenzene isomerization |
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Chin. Phys. B
2018 Vol.27 (1): 13102-013102
[Abstract]
(714)
[HTML 1 KB]
[PDF 620 KB]
(318)
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18806 |
Dingrong Liu(刘定荣), Dan Han(韩丹), Menglin Huang(黄梦麟), Xian Zhang(张弦), Tao Zhang(张涛), Chenmin Dai(戴称民), Shiyou Chen(陈时友) |
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Theoretical study on the kesterite solar cells based on Cu2ZnSn(S,Se)4 and related photovoltaic semiconductors |
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Chin. Phys. B
2018 Vol.27 (1): 18806-018806
[Abstract]
(795)
[HTML 1 KB]
[PDF 5457 KB]
(1260)
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17103 |
Hai-Ming Huang(黄海铭), Chuan-Kun Zhang(张传坤), Ze-Dong He(贺泽东), Jun Zhang(张俊), Jun-Tao Yang(杨俊涛), Shi-Jun Luo(罗时军) |
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Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ (Z=S, Se, and Te) |
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Chin. Phys. B
2018 Vol.27 (1): 17103-017103
[Abstract]
(914)
[HTML 0 KB]
[PDF 752 KB]
(307)
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16201 |
Wangqiang He(贺王强), Houbing Huang(黄厚兵), Zhuhong Liu(柳祝红), Xingqiao Ma(马星桥) |
| |
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First-principles calculations on elastic, magnetoelastic, and phonon properties of Ni2FeGa magnetic shape memory alloys |
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Chin. Phys. B
2018 Vol.27 (1): 16201-016201
[Abstract]
(544)
[HTML 1 KB]
[PDF 771 KB]
(392)
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17502 |
Fei Guo(郭飞), Yaping Wu(吴雅苹), Zhiming Wu(吴志明), Ting Chen(陈婷), Heng Li(李恒), Chunmiao Zhang(张纯淼), Mingming Fu(付明明), Yihong Lu(卢奕宏), Junyong Kang(康俊勇) |
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Strong anti-strain capacity of CoFeB/MgO interface on electronic structure and state coupling |
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Chin. Phys. B
2018 Vol.27 (1): 17502-017502
[Abstract]
(600)
[HTML 1 KB]
[PDF 2494 KB]
(181)
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127402 |
Xiaohuai Wang(王小怀), Chengzhao Chen(陈城钊), Shengqi Feng(冯胜奇), Xinyuan Wei(魏心源), Yun Li(李云) |
| |
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A hybrid functional first-principles study on the band structure of non-strained Ge1-xSnx alloys |
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Chin. Phys. B
2017 Vol.26 (12): 127402-127402
[Abstract]
(586)
[HTML 0 KB]
[PDF 3989 KB]
(280)
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126202 |
Pei Yan(闫佩), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶) |
| |
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Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd-based superalloys |
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Chin. Phys. B
2017 Vol.26 (12): 126202-126202
[Abstract]
(798)
[HTML 0 KB]
[PDF 1698 KB]
(214)
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126103 |
Chuan-Yu Zhang(张传瑜), Xu-Ben Wang(王绪本), Xiao-Feng Zhao(赵晓凤), Xing-Run Chen(陈星润), You Yu(虞游), Xiao-Feng Tian(田晓峰) |
| |
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First-principles calculations of structure and elasticity of hydrous fayalite under high pressure |
| |
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Chin. Phys. B
2017 Vol.26 (12): 126103-126103
[Abstract]
(515)
[HTML 0 KB]
[PDF 933 KB]
(284)
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117202 |
Wanhuizi Shen(沈婉慧子), Daifeng Zou(邹代峰), Guozheng Nie(聂国政), Ying Xu(许英) |
| |
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Biaxial strain-induced enhancement in the thermoelectric performance of monolayer WSe2 |
| |
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Chin. Phys. B
2017 Vol.26 (11): 117202-117202
[Abstract]
(622)
[HTML 1 KB]
[PDF 617 KB]
(284)
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116501 |
Vahedeh Razzazi, Sholeh Alaei |
| |
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First-principles calculations of structural and thermodynamic properties of β-PbO |
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Chin. Phys. B
2017 Vol.26 (11): 116501-116501
[Abstract]
(506)
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[PDF 1488 KB]
(319)
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108101 |
Yan Su(苏燕), Xinyu Fan(范新宇) |
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Germanene nanomeshes:Cooperative effects of degenerate perturbation and uniaxial strain on tuning bandgap |
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Chin. Phys. B
2017 Vol.26 (10): 108101-108101
[Abstract]
(532)
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[PDF 4375 KB]
(186)
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106103 |
Wei Xiao(肖伟), Lu Sun(孙璐), Shu-Hui Huang(黄树晖), Jian-Wei Wang(王建伟), Lei Cheng(程磊), Li-Gen Wang(王立根) |
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Stability and mechanical properties of various Hf-H phases:A density-functional theory study |
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Chin. Phys. B
2017 Vol.26 (10): 106103-106103
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(464)
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(152)
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106301 |
Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Jun-Tao Wang(王俊涛) |
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First-principles analysis of the structural, electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH2)2PbI3 |
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Chin. Phys. B
2017 Vol.26 (10): 106301-106301
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(552)
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[PDF 366 KB]
(525)
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96301 |
Hai-Ming Huang(黄海铭), Zhen-Yi Jiang(姜振益), Shi-Jun Luo(罗时军) |
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First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs2SnX6 (X= Cl, Br, I) |
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Chin. Phys. B
2017 Vol.26 (9): 96301-096301
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[PDF 661 KB]
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93106 |
Minru Wen(文敏儒), Chong-Yu Wang(王崇愚) |
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Lattice stability and the effect of Co and Re on the ideal strength of Ni: First-principles study of uniaxial tensile deformation |
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Chin. Phys. B
2017 Vol.26 (9): 93106-093106
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(565)
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[PDF 655 KB]
(272)
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97503 |
Ruilin Han(韩瑞林), Xiaoyang Chen(陈晓阳), Yu Yan(闫羽) |
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Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study |
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Chin. Phys. B
2017 Vol.26 (9): 97503-097503
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97101 |
Kuan Shao(邵宽), Han Han(韩晗), Wei Zhang(张伟), Chang-Ying Wang(王昌英), Yong-Liang Guo(郭永亮), Cui-Lan Ren(任翠兰), Ping Huai(怀平) |
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First-principles study of helium clustering at initial stage in ThO2 |
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Chin. Phys. B
2017 Vol.26 (9): 97101-097101
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(719)
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[PDF 1674 KB]
(260)
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96201 |
Xiao-Hong Li(李小红), Hong-Ling Cui(崔红玲), Rui-Zhou Zhang(张瑞州) |
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Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB4 as a hard material |
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Chin. Phys. B
2017 Vol.26 (9): 96201-096201
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(555)
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(274)
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93102 |
Shaohua Liu(刘少华), Zi Li(李孜), Chongyu Wang(王崇愚) |
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First-principles study of solute diffusion in Ni3Al |
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Chin. Phys. B
2017 Vol.26 (9): 93102-093102
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[PDF 632 KB]
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87103 |
Linlin Xiang(相琳琳), Shenyuan Yang(杨身园) |
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Uniaxial strain-modulated electronic structures of CdX (X=S, Se, Te) from first-principles calculations: A comparison between bulk and nanowires |
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Chin. Phys. B
2017 Vol.26 (8): 87103-087103
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[PDF 817 KB]
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87101 |
Jinping Li(李金平), Songhe Meng(孟松鹤), Liyuan Qin(秦丽媛), Hantao Lu(陆汉涛) |
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Optical properties of anatase and rutile TiO2 studied by GGA+U |
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Chin. Phys. B
2017 Vol.26 (8): 87101-087101
[Abstract]
(604)
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[PDF 760 KB]
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76801 |
Jin-Li Cao(曹金利), Bing-Ling He(赫丙龄), Wei Xiao(肖伟), Li-Gen Wang(王立根) |
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Effects of the Be22W phase formation on hydrogen retention and blistering in mixed Be/W systems |
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Chin. Phys. B
2017 Vol.26 (7): 76801-076801
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(621)
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66104 |
Hui-Jie Zhang(张慧杰), Shi-Na Li(李世娜), Jing-Jing Zheng(郑晶晶), Wei-Dong Li(李卫东), Bao-Tian Wang(王保田) |
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Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium |
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Chin. Phys. B
2017 Vol.26 (6): 66104-066104
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[PDF 709 KB]
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67103 |
Li Xue(薛丽), Yi-Ming Ren(任一鸣), Jun-Rong He(何俊荣), Si-Liu Xu(徐四六) |
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First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe2 |
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Chin. Phys. B
2017 Vol.26 (6): 67103-067103
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(499)
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66201 |
Quan Zhang(张权), Qun Wei(魏群), Hai-Yan Yan(闫海燕), Xuan-Min Zhu(朱轩民), Jun-Qin Zhang(张军琴), Xiao-Fei Jia(贾晓菲), Rong-Hui Yao(姚荣辉) |
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Stability, elastic anisotropy, and electronic properties of Ca2C3 |
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Chin. Phys. B
2017 Vol.26 (6): 66201-066201
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57101 |
K Bettine, O Sahnoun, M Sahnoun, M Driz |
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Effect of anionic ordering on the electronic and optical properties of BaTaO2N: TB-mBJ density functional calculation |
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Chin. Phys. B
2017 Vol.26 (5): 57101-057101
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(665)
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56301 |
Rafique Muhammad, Yong Shuai(帅永), He-Ping Tan, Hassan Muhammad |
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Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study |
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Chin. Phys. B
2017 Vol.26 (5): 56301-056301
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(467)
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[PDF 4657 KB]
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47309 |
Yan-Jing Li(李彦景), Ya-Lin Li(李亚林), Shu-Long Li(李树龙), Pei Gong(龚裴), Xiao-Yong Fang(房晓勇) |
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Structural, electronic, and optical properties of hexagonal and triangular SiC NWs with different diameters |
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Chin. Phys. B
2017 Vol.26 (4): 47309-047309
[Abstract]
(658)
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[PDF 1555 KB]
(363)
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47102 |
Nazia Erum, Muhammad Azhar Iqbal |
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First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices |
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Chin. Phys. B
2017 Vol.26 (4): 47102-047102
[Abstract]
(468)
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[PDF 1077 KB]
(461)
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46303 |
Dong Chen(陈东), Ke Cheng(程科), Bei-Ying Qi(齐蓓影) |
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The electronic, optical, and thermodynamical properties of tetragonal, monoclinic, and orthorhombic M3N4 (M=Si, Ge, Sn): A first-principles study |
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Chin. Phys. B
2017 Vol.26 (4): 46303-046303
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(513)
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[PDF 913 KB]
(352)
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33102 |
M A Ali, M R Khatun, N Jahan, M M Hossain |
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Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC: First-principles calculations |
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Chin. Phys. B
2017 Vol.26 (3): 33102-033102
[Abstract]
(594)
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[PDF 871 KB]
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37101 |
Fu-Ning Wang(王芙凝), Ji-Chao Li(李吉超), Xin-Miao Zhang(张鑫淼), Han-Zhang Liu(刘汉璋), Jian Liu(刘剑), Chun-Lei Wang(王春雷), Ming-Lei Zhao(赵明磊), Wen-Bin Su(苏文斌), Liang-Mo Mei(梅良模) |
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Electrical property effect of oxygen vacancies in the heterojunction of LaGaO3/SrTiO3 |
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Chin. Phys. B
2017 Vol.26 (3): 37101-037101
[Abstract]
(690)
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[PDF 529 KB]
(360)
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36102 |
Rong-Kang Ren(任荣康), Ming-Ju Zhang(张明举), Jian Peng(彭健), Meng Niu(牛猛), Jian-Ning Li(李健宁), Shu-Kai Zheng(郑树凯) |
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First-principles investigation on N/C co-doped CeO2 |
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Chin. Phys. B
2017 Vol.26 (3): 36102-036102
[Abstract]
(622)
[HTML 1 KB]
[PDF 768 KB]
(433)
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28103 |
Yanpei Wei(魏艳佩), Tiantian Jia(贾甜甜), Gang Chen(陈刚) |
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Geometrically induced π-band splitting in graphene superlattices |
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Chin. Phys. B
2017 Vol.26 (2): 28103-028103
[Abstract]
(654)
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[PDF 4487 KB]
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17806 |
Shun Wang(王顺), Yu-Lei Du(杜宇雷), Wen-He Liao(廖文和) |
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Tunable band gap and optical properties of surface functionalized Sc2C monolayer |
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Chin. Phys. B
2017 Vol.26 (1): 17806-017806
[Abstract]
(599)
[HTML 1 KB]
[PDF 644 KB]
(844)
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27502 |
Rui-Lin Han(韩瑞林), Shi-Min Jiang(姜世民), Yu Yan(闫羽) |
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Electronic structures and magnetic properties of Zn- and Cd-doped AlN nanosheets: A first-principles study |
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Chin. Phys. B
2017 Vol.26 (2): 27502-027502
[Abstract]
(588)
[HTML 1 KB]
[PDF 682 KB]
(468)
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27103 |
Ping Liu(刘萍), Zhen-Zhen Qin(秦真真), Yun-Liang Yue(乐云亮), Xu Zuo(左旭) |
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Structural, electronic, and magnetic properties of vanadium atom-adsorbed MoSe2 monolayer |
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Chin. Phys. B
2017 Vol.26 (2): 27103-027103
[Abstract]
(573)
[HTML 1 KB]
[PDF 1520 KB]
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127102 |
Wujisiguleng Bao(包乌吉斯古楞), Sachuronggui(萨初荣贵), Fang-Yuan Qiu(仇方圆) |
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Band offsets engineering at CdxZn1-xS/Cu2ZnSnS4 heterointerface |
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Chin. Phys. B
2016 Vol.25 (12): 127102-127102
[Abstract]
(765)
[HTML 1 KB]
[PDF 397 KB]
(352)
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123101 |
Hong-Xia Liu(柳红霞), Fu-Ling Tang(汤富领), Hong-Tao Xue(薛红涛), Yu Zhang(张宇), Yu-Wen Cheng(程育汶), Yu-Dong Feng(冯煜东) |
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Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations |
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Chin. Phys. B
2016 Vol.25 (12): 123101-123101
[Abstract]
(611)
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[PDF 3247 KB]
(365)
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116801 |
Bing-Ling He(赫丙玲), Jin-Long Wang(王金龙), Zhi-Xue Tian(田之雪), Li-Juan Jiang(蒋利娟), Wei Song(宋薇), Bin Wang(王斌) |
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First-principles study of He trapping in η-Fe2C |
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Chin. Phys. B
2016 Vol.25 (11): 116801-116801
[Abstract]
(552)
[HTML 1 KB]
[PDF 1066 KB]
(247)
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107104 |
Meng-Li Huang(黄梦礼), Chong-Yu Wang(王崇愚) |
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First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni3Al intermetallics |
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Chin. Phys. B
2016 Vol.25 (10): 107104-107104
[Abstract]
(527)
[HTML 1 KB]
[PDF 792 KB]
(282)
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86302 |
Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Xiao-Dong Zhang(张小东), Jun-Tao Wang(王俊涛), Xiao-Dong Li(李晓东), Zhen-Yi Jiang(姜振益) |
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Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory |
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Chin. Phys. B
2016 Vol.25 (8): 86302-086302
[Abstract]
(649)
[HTML 1 KB]
[PDF 974 KB]
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86201 |
Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽) |
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First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal |
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Chin. Phys. B
2016 Vol.25 (8): 86201-086201
[Abstract]
(675)
[HTML 1 KB]
[PDF 1249 KB]
(437)
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83102 |
Yang Gao(高阳), Zhigang Wang(王志刚) |
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Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model |
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Chin. Phys. B
2016 Vol.25 (8): 83102-083102
[Abstract]
(928)
[HTML 1 KB]
[PDF 1765 KB]
(771)
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77302 |
Lin Yang(杨林), Chang-An Wang(王长安), Cong Liu(刘聪), Ming-Hui Qin(秦明辉), Xu-Bing Lu(陆旭兵), Xing-Sen Gao(高兴森), Min Zeng(曾敏), Jun-Ming Liu(刘俊明) |
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Strain-induced insulator-metal transition in ferroelectric BaTiO3 (001) surface: First-principles study |
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Chin. Phys. B
2016 Vol.25 (7): 77302-077302
[Abstract]
(617)
[HTML 1 KB]
[PDF 1070 KB]
(599)
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67503 |
Hai-Ying Xing(邢海英), Yu Chen(陈雨), Chen Ji(纪骋), Sheng-Xiang Jiang(蒋盛翔), Meng-Yao Yuan(苑梦尧), Zhi-Ying Guo(郭志英), Kun Li(李琨), Ming-Qi Cui(崔明启), Guo-Yi Zhang(张国义) |
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Role of vacancy-type defects in magnetism of GaMnN |
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Chin. Phys. B
2016 Vol.25 (6): 67503-067503
[Abstract]
(603)
[HTML 1 KB]
[PDF 845 KB]
(264)
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67103 |
Bo Xu(徐波), Huan-Sheng Lu(卢欢胜), Bo Liu(刘波), Gang Liu(刘刚), Mu-Sheng Wu(吴木生), Chuying Ouyang(欧阳楚英) |
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Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations |
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Chin. Phys. B
2016 Vol.25 (6): 67103-067103
[Abstract]
(579)
[HTML 1 KB]
[PDF 1333 KB]
(384)
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57103 |
Wei Zhang(张玮), Jie Huang(黄洁) |
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First-principles study of strain effect on the formation and electronic structures of oxygen vacancy in SrFeO2 |
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Chin. Phys. B
2016 Vol.25 (5): 57103-057103
[Abstract]
(624)
[HTML 1 KB]
[PDF 1159 KB]
(348)
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57301 |
Jing Wang(王静), Peng Zhang(张鹏), Xiang-Mei Duan(段香梅) |
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First-principles modeling hydrogenation of bilayered boron nitride |
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Chin. Phys. B
2016 Vol.25 (5): 57301-057301
[Abstract]
(588)
[HTML 1 KB]
[PDF 1235 KB]
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57102 |
Xiao-Lin Zhang(张晓林), Yuan-Yuan Wu(武媛媛), Xiao-Hong Shao(邵晓红), Yong Lu(鲁勇), Ping Zhang(张平) |
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First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure |
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Chin. Phys. B
2016 Vol.25 (5): 57102-057102
[Abstract]
(798)
[HTML 1 KB]
[PDF 600 KB]
(458)
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36601 |
Xianglong Li(李向龙), Ping Wu(吴平), Ruijie Yang(杨锐杰), Dan Yan(闫丹), Sen Chen(陈森), Shiping Zhang(张师平), Ning Chen(陈宁) |
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Boron diffusion in bcc-Fe studied by first-principles calculations |
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Chin. Phys. B
2016 Vol.25 (3): 36601-036601
[Abstract]
(708)
[HTML 1 KB]
[PDF 975 KB]
(681)
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36104 |
Juan Hua(华娟), Yue-Lin Liu(刘悦林), Heng-Shuai Li(李恒帅),Ming-Wen Zhao(赵明文), Xiang-Dong Liu(刘向东) |
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Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium |
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Chin. Phys. B
2016 Vol.25 (3): 36104-036104
[Abstract]
(475)
[HTML 1 KB]
[PDF 2545 KB]
(332)
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13103 |
Fu-Zhen Zhang(张付珍), Hong-Tao Xue(薛红涛), Fu-Ling Tang(汤富领), Xiao-Kang Li(李小康), Wen-Jiang Lu(路文江), Yu-Dong Feng(冯煜东) |
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Phase equilibrium of Cd1-xZnxS alloys studied by first-principles calculations and Monte Carlo simulations |
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Chin. Phys. B
2016 Vol.25 (1): 13103-013103
[Abstract]
(617)
[HTML 1 KB]
[PDF 2129 KB]
(404)
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127307 |
Yu Xiao-Xia (于晓霞), Zhou Yan (周彦), Liu Jia (刘甲), Jin Hai-Bo (金海波), Fang Xiao-Yong (房晓勇), Cao Mao-Sheng (曹茂盛) |
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Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes |
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Chin. Phys. B
2015 Vol.24 (12): 127307-127307
[Abstract]
(664)
[HTML 1 KB]
[PDF 1477 KB]
(496)
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117402 |
Liu Kai (刘凯), Gao Miao (高淼), Lu Zhong-Yi (卢仲毅), Xiang Tao (向涛) |
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First-principles study of FeSe epitaxial films on SrTiO3 |
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Chin. Phys. B
2015 Vol.24 (11): 117402-117402
[Abstract]
(697)
[HTML 1 KB]
[PDF 457 KB]
(697)
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117308 |
Dai Xian-Qi (戴宪起), Wang Xiao-Long (王小龙), Li Wei (李伟), Wang Tian-Xing (王天兴) |
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Electronic properties of the SnSe-metal contacts: First-principles study |
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Chin. Phys. B
2015 Vol.24 (11): 117308-117308
[Abstract]
(619)
[HTML 1 KB]
[PDF 1220 KB]
(625)
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117201 |
Luan Gui-Ping (栾桂苹), Zhang Pei-Ran (张沛然), Jiao Na (焦娜), Sun Li-Zhong (孙立忠) |
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Tunneling magnetoresistance based on a Cr/graphene/Cr magnetotunnel junction |
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Chin. Phys. B
2015 Vol.24 (11): 117201-117201
[Abstract]
(622)
[HTML 1 KB]
[PDF 927 KB]
(393)
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116302 |
Yuan Ye (袁野), Xu Run (徐闰), Xu Hai-Tao (徐海涛), Hong Feng (洪峰), Xu Fei (徐飞), Wang Lin-Jun (王林军) |
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Nature of the band gap of halide perovskites ABX3 (A= CH3NH3, Cs; B= Sn, Pb; X= Cl, Br, I): First-principles calculations |
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Chin. Phys. B
2015 Vol.24 (11): 116302-116302
[Abstract]
(1005)
[HTML 1 KB]
[PDF 1327 KB]
(1897)
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116301 |
Yang Xiao-Yong (杨晓勇), Lu Yong (鲁勇), Zheng Fa-Wei (郑法伟), Zhang Ping (张平) |
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Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations |
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Chin. Phys. B
2015 Vol.24 (11): 116301-116301
[Abstract]
(607)
[HTML 1 KB]
[PDF 1357 KB]
(620)
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86301 |
Chen Jian-Yong (陈建勇), Wang Xing (王星) |
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First-principles verification of CuNNi3 and ZnNNi3 as phonon mediated superconductors |
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Chin. Phys. B
2015 Vol.24 (8): 86301-086301
[Abstract]
(720)
[HTML 1 KB]
[PDF 1295 KB]
(547)
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86201 |
Wang Chen-Ju (王臣菊), Gu Jian-Bing (顾建兵), Kuang Xiao-Yu (邝小渝), Yang Xiang-Dong (杨向东) |
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Accurate calculations of the high-pressure elastic constants based on the first-principles |
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Chin. Phys. B
2015 Vol.24 (8): 86201-086201
[Abstract]
(698)
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[PDF 280 KB]
(362)
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77802 |
Chen Xin (陈鑫), Zhao Qian-Qian (赵倩倩), Wang Xiao-Chun (王晓春), Chen Jun (陈军), Ju Xin (巨新) |
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Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations |
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Chin. Phys. B
2015 Vol.24 (7): 77802-077802
[Abstract]
(705)
[HTML 1 KB]
[PDF 1421 KB]
(429)
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77301 |
Zhu Hui-Li (朱会丽), Yang Wei-Huang (杨伟煌), Wu Ya-Ping (吴雅苹), Lin Wei (林伟), Kang Jun-Yong (康俊勇), Zhou Chang-Jie (周昌杰) |
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Au and Ti induced charge redistributions on monolayer WS2 |
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Chin. Phys. B
2015 Vol.24 (7): 77301-077301
[Abstract]
(653)
[HTML 1 KB]
[PDF 1987 KB]
(469)
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56803 |
Li Lin (李林), Xu Jing (徐靖), Xu Li-Fang (徐力方), Lian Chao-Sheng (廉朝胜), Li Jun-Jie (李俊杰), Wang Jian-Tao (王建涛), Gu Chang-Zhi (顾长志) |
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Adsorption of glycine on diamond (001): Role of bond angle ofcarbon atoms |
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Chin. Phys. B
2015 Vol.24 (5): 56803-056803
[Abstract]
(644)
[HTML 1 KB]
[PDF 996 KB]
(386)
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43102 |
Wei Zhao (韦昭), Zhai Dong (翟东), Shao Xiao-Hong (邵晓红), Lu Yong (鲁勇), Zhang Ping (张平) |
| |
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First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy |
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Chin. Phys. B
2015 Vol.24 (4): 43102-043102
[Abstract]
(782)
[HTML 0 KB]
[PDF 589 KB]
(1008)
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37505 |
Gong Ji-Jun (巩纪军), Chen Ji-Pei (陈继培), Zhang Fei (张飞), Wu Hao (吴昊), Qin Ming-Hui (秦明辉), Zeng Min (曾敏), Gao Xing-Sen (高兴森), Liu Jun-Ming (刘俊明) |
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Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure |
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Chin. Phys. B
2015 Vol.24 (3): 37505-037505
[Abstract]
(515)
[HTML 0 KB]
[PDF 668 KB]
(435)
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27503 |
Jiang Liang-Bao (姜良宝), Liu Yu (刘宇), Zuo Si-Bin (左思斌), Wang Wen-Jun (王文军) |
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Room-temperature ferromagnetism with high magnetic moment in Cu-doped AlN single crystal whiskers |
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Chin. Phys. B
2015 Vol.24 (2): 27503-027503
[Abstract]
(591)
[HTML 0 KB]
[PDF 1714 KB]
(465)
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127301 |
Zhao Jing (赵晶), Dong Jing-Yu (董静雨), Ren Shu-Xia (任书霞), Zhang Li-Yong (张礼勇), Zhao Xu (赵旭), Chen Wei (陈伟) |
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First-principles study of the formation and electronic structure of a conductive filament in ZnO-based resistive random access memory |
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Chin. Phys. B
2014 Vol.23 (12): 127301-127301
[Abstract]
(640)
[HTML 1 KB]
[PDF 666 KB]
(410)
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126102 |
Zheng Hong-Mei (郑红梅), Fang Xiao-Yong (房晓勇), Cai Li-Xia (蔡丽霞), Yin Ai-Cha (尹爱查), Jin Hai-Bo (金海波), Yu Xiao-Xia (于晓霞), Cao Mao-Sheng (曹茂盛) |
| |
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Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube |
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Chin. Phys. B
2014 Vol.23 (12): 126102-126102
[Abstract]
(508)
[HTML 1 KB]
[PDF 781 KB]
(454)
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123101 |
Wang Qian-Jin (王前进), Wang Jin-Bin (王金斌), Zhong Xiang-Li (钟向丽), Tan Qiu-Hong (谭秋红), Liu Ying-Kai (刘应开) |
| |
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Electronic structure and magnetic properties of (Mn, N)-codoped ZnO |
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Chin. Phys. B
2014 Vol.23 (12): 123101-123101
[Abstract]
(536)
[HTML 1 KB]
[PDF 792 KB]
(456)
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106802 |
He Xiao-Min (贺小敏), Chen Zhi-Ming (陈治明), Pu Hong-Bin (蒲红斌), Li Lian-Bi (李连碧), Huang Lei (黄磊) |
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First-principles calculations on Si (220) located 6H-SiC (1010) surface with different stacking sites |
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Chin. Phys. B
2014 Vol.23 (10): 106802-106802
[Abstract]
(555)
[HTML 1 KB]
[PDF 900 KB]
(639)
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106107 |
Li Zhi-Wu (李志武), Kong Xiang-Shan (孔祥山), Liu-Wei (刘伟), Liu Chang-Song (刘长松), Fang Qian-Feng (方前峰) |
| |
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Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects |
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Chin. Phys. B
2014 Vol.23 (10): 106107-106107
[Abstract]
(702)
[HTML 1 KB]
[PDF 549 KB]
(486)
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107102 |
Yu Zhi-Qiang (余志强), Xu Zhi-Mou (徐智谋), Wu Xing-Hui (武兴会) |
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Electronic structure and optical properties of MgxZn1-xS bulk crystal using first-principles calculations |
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Chin. Phys. B
2014 Vol.23 (10): 107102-107102
[Abstract]
(448)
[HTML 1 KB]
[PDF 666 KB]
(670)
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96104 |
Fan Xue-Lan (范雪兰), Niu Chun-Yao (牛春要), Wang Xin-Quan (王新全), Wang Jian-Tao (王建涛), Li Han-Dong (李捍东) |
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Structural stability and electronic properties of carbon star lattice monolayer |
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Chin. Phys. B
2014 Vol.23 (9): 96104-096104
[Abstract]
(444)
[HTML 1 KB]
[PDF 1268 KB]
(628)
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87101 |
Zheng Shu-Wen (郑树文), He Miao (何苗), Li Shu-Ti (李述体), Zhang Yong (章勇) |
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Electronic structures and optical properties of ⅢA-doped wurtzite Mg0.25Zn0.75O |
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Chin. Phys. B
2014 Vol.23 (8): 87101-087101
[Abstract]
(559)
[HTML 1 KB]
[PDF 574 KB]
(808)
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86802 |
Qiao Liang (乔靓), Wang Shu-Min (王淑敏), Zhang Xiao-Ming (张晓明), Hu Xiao-Ying (胡小颖), Zeng Yi (曾毅), Zheng Wei-Tao (郑伟涛) |
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Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200)：A first-principles density-functional study |
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Chin. Phys. B
2014 Vol.23 (8): 86802-086802
[Abstract]
(702)
[HTML 1 KB]
[PDF 799 KB]
(403)
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77301 |
Tang Fu-Ling (汤富领), Liu Ran (刘冉), Xue Hong-Tao (薛红涛), Lu Wen-Jiang (路文江), Feng Yu-Dong (冯煜东), Rui Zhi-Yuan (芮执元), Huang Min (黄敏) |
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Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations |
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Chin. Phys. B
2014 Vol.23 (7): 77301-077301
[Abstract]
(512)
[HTML 1 KB]
[PDF 763 KB]
(1266)
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63601 |
Zhu Lu-Shan (朱露珊), Zhao Shi-Jin (赵世金) |
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Influence of Ni on Cu precipitation in Fe–Cu–Ni ternary alloy by an atomic study |
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Chin. Phys. B
2014 Vol.23 (6): 63601-063601
[Abstract]
(556)
[HTML 1 KB]
[PDF 1455 KB]
(580)
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56801 |
Song Chi (宋驰), Li Dong-Dong (李冬冬), Xu Yi-Chun (许依春), Pan Bi-Cai (潘必才), Liu Chang-Song (刘长松), Wang Zhi-Guang (王志光) |
| |
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Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study |
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Chin. Phys. B
2014 Vol.23 (5): 56801-056801
[Abstract]
(464)
[HTML 1 KB]
[PDF 492 KB]
(314)
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56301 |
Tang Ke-Qin (汤可嵚), Zhong Ke-Hua (钟克华), Cheng Yan-Ming (程燕铭), Huang Zhi-Gao (黄志高) |
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Effect of Gd doping on the magnetism and work function of Fe1-xGdx/Fe (001) |
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Chin. Phys. B
2014 Vol.23 (5): 56301-056301
[Abstract]
(681)
[HTML 1 KB]
[PDF 533 KB]
(323)
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57104 |
Jiang Zhong-Qian (姜中钱), Yao Gang (姚钢), An Xin-You (安辛友), Fu Ya-Jun (符亚军), Cao Lin-Hong (曹林洪), Wu Wei-Dong (吴卫东), Wang Xue-Min (王雪敏) |
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Electronic and optical properties of Au-doped Cu2O：A first principles investigation |
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Chin. Phys. B
2014 Vol.23 (5): 57104-057104
[Abstract]
(472)
[HTML 1 KB]
[PDF 792 KB]
(720)
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47307 |
Li Xin-Mei (李新梅), Long Meng-Qiu (龙孟秋), Cui Li-Ling (崔丽玲), Xiao Jin (肖金), Xu Hui (徐慧) |
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Electronic and transport properties of V-shaped defect zigzag MoS2 nanoribbons |
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Chin. Phys. B
2014 Vol.23 (4): 47307-047307
[Abstract]
(554)
[HTML 1 KB]
[PDF 653 KB]
(726)
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43101 |
Feng Qing (冯庆), Yue Yuan-Xia (岳远霞), Wang Wei-Hua (王渭华), Zhu Hong-Qiang (朱洪强) |
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First-principles study on anatase TiO2 (101) surface adsorption of NO |
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Chin. Phys. B
2014 Vol.23 (4): 43101-043101
[Abstract]
(564)
[HTML 1 KB]
[PDF 1108 KB]
(1144)
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37102 |
Li Chun-Xia (李春霞), Dang Sui-Hu (党随虎), Wang Li-Ping (王丽萍), Zhang Cai-Li (张彩丽), Han Pei-De (韩培德) |
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Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel：First-principles determination |
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Chin. Phys. B
2014 Vol.23 (3): 37102-037102
[Abstract]
(580)
[HTML 1 KB]
[PDF 1778 KB]
(508)
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38103 |
Shang Jun (尚军), Gao Yuan (高远), Hao Wei-Chang (郝维昌), Jing Xi (井溪), Xin Hui-Ju (信会菊), Wang Liang (王亮), Feng Hai-Feng (冯海凤), Wang Tian-Min (王天民) |
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Enhancing visible-light photocatalytic activity of α-Bi2O3 via non-metal N and S doping |
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Chin. Phys. B
2014 Vol.23 (3): 38103-038103
[Abstract]
(611)
[HTML 1 KB]
[PDF 920 KB]
(587)
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37401 |
Ming Xing (明星), Xiong Liang-Bin (熊良斌), Xu Huo-Xi (徐火希), Du Fei (杜菲), Wang Chun-Zhong (王春忠), Chen Gang (陈岗) |
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First-principles study of orbital ordering in cubic fluoride KCrF3 |
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Chin. Phys. B
2014 Vol.23 (3): 37401-037401
[Abstract]
(688)
[HTML 1 KB]
[PDF 375 KB]
(512)
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37103 |
Xue Li (薛丽), Xu Bin (徐斌), Yi Lin (易林) |
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Electronic structures and thermoelectric properties of solid solutions CuGa1-xInxTe2：A first-principles study |
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Chin. Phys. B
2014 Vol.23 (3): 37103-037103
[Abstract]
(464)
[HTML 1 KB]
[PDF 457 KB]
(511)
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26301 |
Yang Chun-Yan (杨春燕), Zhang Rong (张蓉) |
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First-principles study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3 |
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Chin. Phys. B
2014 Vol.23 (2): 26301-026301
[Abstract]
(487)
[HTML 1 KB]
[PDF 309 KB]
(571)
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18103 |
Wang Hong-Bo (王洪博), Su Yan (苏燕), Chen Gang (陈刚) |
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First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet |
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Chin. Phys. B
2014 Vol.23 (1): 18103-018103
[Abstract]
(543)
[HTML 1 KB]
[PDF 851 KB]
(424)
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17101 |
Li Qiang (李强), Yang Jun-Sheng (杨俊升), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯) |
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Phase transition and thermodynamic properties of ThO2：Quasi-harmonic approximation calculations and anharmonic effects |
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Chin. Phys. B
2014 Vol.23 (1): 17101-017101
[Abstract]
(575)
[HTML 1 KB]
[PDF 478 KB]
(457)
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17103 |
Zhang Jian-Min (张建民), Song Wan-Ting (宋婉婷), Li Huan-Huan (李欢欢), Xu Ke-Wei (徐可为), Ji Vincent |
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Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes |
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Chin. Phys. B
2014 Vol.23 (1): 17103-017103
[Abstract]
(666)
[HTML 1 KB]
[PDF 421 KB]
(462)
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16801 |
Zhang Zhao-Fu (张召富), Zhou Tie-Ge (周铁戈), Zhao Hai-Yang (赵海洋), Wei Xiang-Lei (卫湘蕾) |
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First-principles calculations of 5d atoms doped hexagonal-AlN sheets：Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure |
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Chin. Phys. B
2014 Vol.23 (1): 16801-016801
[Abstract]
(604)
[HTML 1 KB]
[PDF 834 KB]
(791)
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0 |
Chi Song (宋驰) Dong-Dong Li (李冬冬) Yi-Chun Xu (许依春) Bicai Pan (潘必才) changsong Liu (刘长松) |
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Corrosion related properties of iron (100) surface in liquid lead and bismuth environments: A first-principles study |
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Chin. Phys. B
Vol. (): 0-0
[Abstract]
(53)
[HTML 0 KB]
[PDF 0 KB]
(3)
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0 |
Mengqiu Long (龙孟秋) |
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Electronic and transport properties of V-shaped defect zigzag MoS2 nanoribbons |
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Chin. Phys. B
Vol. (): 0-0
[Abstract]
(49)
[HTML 0 KB]
[PDF 0 KB]
(4)
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127101 |
Zhang Yong (张勇), Qi Yue-Ying (祁月盈), Hu Ya-Hua (胡亚华), Liang Pei (梁培) |
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Defect-induced ferromagnetism in rutile TiO2：A first-principles study |
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Chin. Phys. B
2013 Vol.22 (12): 127101-127101
[Abstract]
(516)
[HTML 1 KB]
[PDF 377 KB]
(591)
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126301 |
Chen Dong (陈东) |
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Investigations of high-pressure and high-temperature behaviors of the newly-discovered willemite-Ⅱ and post-phenacite silicon nitrides |
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Chin. Phys. B
2013 Vol.22 (12): 126301-126301
[Abstract]
(447)
[HTML 1 KB]
[PDF 300 KB]
(452)
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117502 |
Lei Tian-Min (雷天民), Liu Jia-Jia (刘佳佳), Zhang Yu-Ming (张玉明), Guo Hui (郭辉), Zhang Zhi-Yong (张志勇) |
| |
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A quantum explanation of the magnetic properties of Mn-doped graphene |
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Chin. Phys. B
2013 Vol.22 (11): 117502-117502
[Abstract]
(872)
[HTML 1 KB]
[PDF 899 KB]
(925)
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117103 |
Ji Yan-Jun (纪延俊), Du Yu-Jie (杜玉杰), Wang Mei-Shan (王美山) |
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Electronic structure and optical properties of Al and Mg co-doped GaN |
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Chin. Phys. B
2013 Vol.22 (11): 117103-117103
[Abstract]
(508)
[HTML 1 KB]
[PDF 529 KB]
(764)
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116104 |
Zhang Gang-Tai (张刚台), Bai Ting-Ting (白婷婷), Zhao Ya-Ru (赵亚儒), Lu Cheng (卢成) |
| |
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Ground-state structure determination and mechanical properties of palladium seminitride |
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Chin. Phys. B
2013 Vol.22 (11): 116104-116104
[Abstract]
(506)
[HTML 1 KB]
[PDF 409 KB]
(613)
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107102 |
Hao Ai-Min (郝爱民), Bai Jing (白静) |
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First-principles calculations of electronic and magnetic properties of CeN：The LDA+U method |
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Chin. Phys. B
2013 Vol.22 (10): 107102-107102
[Abstract]
(555)
[HTML 1 KB]
[PDF 217 KB]
(791)
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106109 |
Gui Li-Jiang (桂漓江), Liu Yue-Lin (刘悦林), Wang Wei-Tian (王伟田), Zhang Ying (张颖), Lü Guang-Hong (吕广宏), Yao Jun-En (姚骏恩) |
| |
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Effects of chromium on structure and mechanical properties of vanadium：A first-principles study |
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Chin. Phys. B
2013 Vol.22 (10): 106109-106109
[Abstract]
(546)
[HTML 1 KB]
[PDF 1038 KB]
(613)
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76104 |
Zhou Hong-Bo (周洪波), Jin Shuo (金硕) |
| |
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Towards understanding carbon trapping mechanism in copper by investigating the carbon-vacancy interaction |
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Chin. Phys. B
2013 Vol.22 (7): 76104-076104
[Abstract]
(606)
[HTML 1 KB]
[PDF 445 KB]
(744)
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67503 |
Ran Cong-Jun (冉从军), Yang Hai-Ling (杨海龄), Wang Yan-Kai (王延恺), Hassan Farooq M, Zhou Li-Gong (周丽宫), Xu Xiao-Guang (徐晓光), Jiang Yong (姜勇) |
| |
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The effects of Zn vacancies on ferromagnetism in Cu-doped ZnO films controlled by oxygen pressure and Li doping |
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Chin. Phys. B
2013 Vol.22 (6): 67503-067503
[Abstract]
(784)
[HTML 1 KB]
[PDF 867 KB]
(686)
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57101 |
Qin Guo-Ping (秦国平), Wang Xin-Qiang (王新强), Zheng Ji (郑继), Kong Chun-Yang (孔春阳), Ruan Hai-Bo (阮海波), Li Wan-Jun (李万俊), Zhao Yong-Hong (赵永红), Meng Xiang-Dan (孟祥丹) |
| |
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First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO |
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Chin. Phys. B
2013 Vol.22 (5): 57101-057101
[Abstract]
(657)
[HTML 1 KB]
[PDF 405 KB]
(661)
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57303 |
Pei Yang (裴洋), Wu Hai-Bin (武海斌) |
| |
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Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons |
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Chin. Phys. B
2013 Vol.22 (5): 57303-057303
[Abstract]
(637)
[HTML 1 KB]
[PDF 653 KB]
(1151)
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53403 |
Zhang Yuan-Yue (张远月), Shao Tian-Min (邵天敏), Su Kang (苏康) |
| |
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First-principles study of electronic properties of interfacial atoms in metal-metal contact electrification |
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Chin. Phys. B
2013 Vol.22 (5): 53403-053403
[Abstract]
(662)
[HTML 1 KB]
[PDF 538 KB]
(440)
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47507 |
Dan Xu (但旭), Yao Kai-Lun (姚凯伦), Gao Guo-Ying (高国营), Ma Guo-Qiang (马国强) |
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Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study |
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Chin. Phys. B
2013 Vol.22 (4): 47507-047507
[Abstract]
(783)
[HTML 1 KB]
[PDF 325 KB]
(782)
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47504 |
Pang Hua (庞华), Zhang Sha (张莎), Li Fa-Shen (李发伸) |
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Electronic structures and magnetic couplings of B-, C-, and N-doped BeO |
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Chin. Phys. B
2013 Vol.22 (4): 47504-047504
[Abstract]
(691)
[HTML 1 KB]
[PDF 981 KB]
(805)
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46201 |
Cheng Gang (承刚), Liu Peng-Fei (刘鹏飞), Li Zi-Tao (李子涛) |
| |
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Influence of strain and electric field on the properties of silicane |
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Chin. Phys. B
2013 Vol.22 (4): 46201-046201
[Abstract]
(602)
[HTML 1 KB]
[PDF 288 KB]
(716)
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37101 |
Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯) |
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Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations |
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Chin. Phys. B
2013 Vol.22 (3): 37101-037101
[Abstract]
(688)
[HTML 0 KB]
[PDF 432 KB]
(1837)
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27102 |
He Jun-Qi (何君琦), Wang You (王铀), Yan Mu-Fu (闫牧夫), Pan Zhao-Yi (潘兆义), Guo Li-Xin (郭立新) |
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A first-principles study of B2 NiAl alloyed with rare earth element Pr, Pm, Sm, and Eu |
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Chin. Phys. B
2013 Vol.22 (2): 27102-027102
[Abstract]
(794)
[HTML 1 KB]
[PDF 350 KB]
(711)
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27101 |
Yu Xiao-Xiang (于潇翔), Wang Chong-Yu (王崇愚) |
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Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics |
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Chin. Phys. B
2013 Vol.22 (2): 27101-027101
[Abstract]
(783)
[HTML 1 KB]
[PDF 4027 KB]
(662)
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16802 |
He Man-Chao (何满潮), Zhao Jian (赵健) |
| |
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Methane adsorption on graphite(0001) films: a first-principles study |
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Chin. Phys. B
2013 Vol.22 (1): 16802-016802
[Abstract]
(945)
[HTML 0 KB]
[PDF 295 KB]
(844)
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128202 |
Xin Xiao-Gui (忻晓桂), Shen Jing-Qin (沈静琴), Shi Si-Qi (施思齐) |
| |
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Structural and magnetic properties of LiNi0.5Mn1.5O4 and LiNi0.5Mn1.5O4-δ spinels: A first-principles study |
| |
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Chin. Phys. B
2012 Vol.21 (12): 128202-128202
[Abstract]
(1168)
[HTML 1 KB]
[PDF 879 KB]
(1938)
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127104 |
Li Chao (李超), Yan Jin-Liang (闫金良), Zhang Li-Ying (张丽英), Zhao Gang (赵刚) |
| |
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Electronic structures and optical properties of Zn-doped β-Ga2O3 with different doping sites |
| |
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Chin. Phys. B
2012 Vol.21 (12): 127104-127104
[Abstract]
(985)
[HTML 1 KB]
[PDF 1057 KB]
(4361)
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127102 |
Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯), Cai Ling-Cang (蔡灵仓), Zhang Xiu-Lu (张修路), Jing Fu-Qian (经福谦) |
| |
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Thermodynamics and elastic properties of Ta from first-principles calculations |
| |
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Chin. Phys. B
2012 Vol.21 (12): 127102-127102
[Abstract]
(936)
[HTML 1 KB]
[PDF 287 KB]
(940)
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123101 |
Jiao Zhao-Yong (焦照勇), Guo Yong-Liang (郭永亮), Zhang Xian-Zhou (张现周), Ma Shu-Hong (马淑红) |
| |
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First-principles study of the electronic structure and optical properties of defect chalcopyrite CdGa2Te4 |
| |
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Chin. Phys. B
2012 Vol.21 (12): 123101-123101
[Abstract]
(1126)
[HTML 1 KB]
[PDF 741 KB]
(1313)
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109102 |
Wu Qiong (吴琼), Li Shu-Suo (李树索), Ma Yue (马岳), Gong Sheng-Kai (宫声凯) |
| |
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First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model |
| |
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Chin. Phys. B
2012 Vol.21 (10): 109102-109102
[Abstract]
(1152)
[HTML 1 KB]
[PDF 161 KB]
(2811)
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97501 |
M. Bhihi, M. Lakhal, H. Labrim, A. Benyoussef, A. El Kenz, O. Mounkachi, E. K. Hlil |
| |
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Hydrogen storage of Mg1-xMxH2 (M=Ti, V, Fe) studied using first-principles calculations |
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Chin. Phys. B
2012 Vol.21 (9): 97501-097501
[Abstract]
(1353)
[HTML 1 KB]
[PDF 1354 KB]
(1000)
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97401 |
Xu Gui-Gui (许桂贵), Wu Jing (吴景), Chen Zhi-Gao (陈志高), Lin Ying-Bin (林应斌), Huang Zhi-Gao (黄志高) |
| |
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Effect of C doping on the structural and electronic properties of LiFePO4: A first-principles investigation |
| |
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Chin. Phys. B
2012 Vol.21 (9): 97401-097401
[Abstract]
(1492)
[HTML 1 KB]
[PDF 811 KB]
(950)
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97502 |
Dong Shan (董珊), Zhu Feng (朱峰) |
| |
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Electron-mediated ferromagnetism in Fe-doped InP: Theory and experiment |
| |
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Chin. Phys. B
2012 Vol.21 (9): 97502-097502
[Abstract]
(1251)
[HTML 1 KB]
[PDF 326 KB]
(973)
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87101 |
Qiao Zhi-Juan (乔志娟), Chen Guang-De (陈光德), Ye Hong-Gang (耶红刚), Wu Ye-Long (伍叶龙), Niu Hai-Bo (牛海波), Zhu You-Zhang (竹有章 ) |
| |
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Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study |
| |
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Chin. Phys. B
2012 Vol.21 (8): 87101-087101
[Abstract]
(1369)
[HTML 1 KB]
[PDF 2747 KB]
(619)
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87301 |
Li Min (李敏), Zhang Jun-Ying (张俊英), Zhang Yue (张跃), Wang Tian-min (王天民) |
| |
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Oxygen vacancy in N-doped Cu2O crystals: A density functional theory study |
| |
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Chin. Phys. B
2012 Vol.21 (8): 87301-087301
[Abstract]
(1343)
[HTML 1 KB]
[PDF 6542 KB]
(1508)
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67102 |
Zhang Li-Ying(张丽英), Yan Jin-Liang(闫金良), Zhang Yi-Jun(张易军), and Li Ting(李厅) |
| |
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Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga2O3 |
| |
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Chin. Phys. B
2012 Vol.21 (6): 67102-067102
[Abstract]
(1422)
[HTML 1 KB]
[PDF 515 KB]
(1213)
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56301 |
Yang Ze-Jin(杨则金), Guo Yun-Dong(郭云东), Linghu Rong-Feng(令狐荣锋), Cheng Xin-Lu(程新路), and Yang Xiang-Dong(杨向东) |
| |
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First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC |
| |
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Chin. Phys. B
2012 Vol.21 (5): 56301-056301
[Abstract]
(1540)
[HTML 1 KB]
[PDF 519 KB]
(694)
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39101 |
He Man-Chao(何满潮), Zhao Jian(赵健), and Fang Zhi-Jie(方志杰) |
| |
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First-principles study of atomic and electronic structures of kaolinite in soft rock |
| |
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Chin. Phys. B
2012 Vol.21 (3): 39101-039101
[Abstract]
(956)
[HTML 1 KB]
[PDF 869 KB]
(1000)
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36801 |
Zhang Yu-Yang(张余洋), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧) |
| |
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Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study |
| |
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Chin. Phys. B
2012 Vol.21 (3): 36801-036801
[Abstract]
(989)
[HTML 1 KB]
[PDF 333 KB]
(1207)
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33103 |
Lin Yan-Ming(林彦明), Jiang Zhen-Yi(姜振益), Hu Xiao-Yun(胡晓云), Zhang Xiao-Dong(张小东), Fan Jun(樊君), Miao Hui(苗慧), and Shang Yi-Bo(商毅博) |
| |
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First-principles study of the electronic and optical properties of the (Y, N)-codoped anatase TiO2 photocatalyst |
| |
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Chin. Phys. B
2012 Vol.21 (3): 33103-033103
[Abstract]
(1262)
[HTML 1 KB]
[PDF 439 KB]
(1221)
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27102 |
Xiao Jin(肖金), Yang Zhi-Xiong(杨志雄), Xie Wei-Tao(谢伟涛), Xiao Li-Xin(肖立新), Xu Hui(徐慧), and OuYang Fang-Ping(欧阳方平) |
| |
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Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study |
| |
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Chin. Phys. B
2012 Vol.21 (2): 27102-027102
[Abstract]
(1160)
[HTML 1 KB]
[PDF 3398 KB]
(1154)
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16803 |
Yang Ping(杨平), Li Pei(李培), Zhang Li-Qiang(张立强), Wang Xiao-Liang(王晓亮), Wang Huan(王欢), Song Xi-Fu(宋喜福), and Xie Fang-Wei(谢方伟) |
| |
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Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO:first-principles calculations |
| |
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Chin. Phys. B
2012 Vol.21 (1): 16803-016803
[Abstract]
(1369)
[HTML 1 KB]
[PDF 180 KB]
(2128)
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16801 |
Hu Zi-Yu(胡自玉), Yang Yu(杨宇), Sun Bo(孙博), Zhang Ping(张平), Wang Wen-Chuan(汪文川), and Shao Xiao-Hong(邵晓红) |
| |
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Dissociations of O2 molecules on ultrathin Pb(111) films: first-principles plane wave calculations |
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Chin. Phys. B
2012 Vol.21 (1): 16801-016801
[Abstract]
(1300)
[HTML 1 KB]
[PDF 1410 KB]
(742)
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16105 |
Liu Yue-Lin(刘悦林), Jin Shuo(金硕), and Zhang Ying(张颖) |
| |
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Interaction between impurity nitrogen and tungsten: a first-principles investigation |
| |
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Chin. Phys. B
2012 Vol.21 (1): 16105-016105
[Abstract]
(1337)
[HTML 1 KB]
[PDF 942 KB]
(1314)
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77101 |
Liu Jun(刘俊), Zhan Rui(詹瑞), Li Li(李丽), and Dong Hui-Ning(董会宁) |
| |
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Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations |
| |
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Chin. Phys. B
2011 Vol.20 (7): 77101-077101
[Abstract]
(1426)
[HTML 1 KB]
[PDF 1467 KB]
(733)
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58504 |
Ouyang Fang-Ping(欧阳方平), Peng Sheng-Lin(彭盛霖), Zhang Hua(张华), Weng Li-Bo(翁立波), and Xu Hui(徐慧) |
| |
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A biosensor based on graphene nanoribbon with nanopores: a first-principles devices-design |
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Chin. Phys. B
2011 Vol.20 (5): 58504-058504
[Abstract]
(1530)
[HTML 1 KB]
[PDF 2306 KB]
(1381)
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57101 |
Tan Xing-Yi (谭兴毅), Chen Chang-Le (陈长乐), Jin Ke-Xin (金克新), Cao Xian-Sheng (曹先胜), Xing Hui (邢辉) |
| |
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Magnetic properties of Co-doped SnO: first-principles calculations |
| |
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Chin. Phys. B
2011 Vol.20 (5): 57101-057101
[Abstract]
(1281)
[HTML 0 KB]
[PDF 2949 KB]
(1151)
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56801 |
Dai Xian-Qi(戴宪起), Tang Ya-Nan(唐亚楠), Dai Ya-Wei(戴雅薇), Li Yan-Hui(李艳慧), Zhao Jian-Hua(赵建华), Zhao Bao(赵宝), and Yang Zong-Xian(杨宗献) |
| |
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Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study |
| |
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Chin. Phys. B
2011 Vol.20 (5): 56801-056801
[Abstract]
(1690)
[HTML 1 KB]
[PDF 600 KB]
(2380)
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47103 |
Hao Ai-Min(郝爱民), Zhou Tie-Jun(周铁军), Zhu Yan(朱岩), Zhang Xin-Yu(张新宇), and Liu Ri-Ping(刘日平) |
| |
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First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure |
| |
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Chin. Phys. B
2011 Vol.20 (4): 47103-047103
[Abstract]
(1493)
[HTML 1 KB]
[PDF 255 KB]
(1041)
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47102 |
Zhang Liang(张良), Ji Guang-Fu(姬广富), Zhao Feng(赵峰), and Gong Zi-Zheng(龚自正) |
| |
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First-principles study of the structural, mechanical and electronic properties of ZnX2O4 (X=Al, Cr and Ga) |
| |
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Chin. Phys. B
2011 Vol.20 (4): 47102-047102
[Abstract]
(1507)
[HTML 1 KB]
[PDF 384 KB]
(1733)
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43103 |
Duan He(段鹤), Dong You-Zhong(董有忠), Huang Yan(黄燕), and Chen Xiao-Shuang(陈效双) |
| |
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Abnormal physics of group-II telluride system: valence contribution of d electrons |
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Chin. Phys. B
2011 Vol.20 (4): 43103-043103
[Abstract]
(1305)
[HTML 1 KB]
[PDF 1691 KB]
(893)
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38801 |
Liu Gui-Li(刘贵立), Zhang Guo-Ying(张国英), Zhang Hui(张辉), and Zhu Sheng-Long(朱圣龙) |
| |
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The role of vacancy, impurity, impurity–vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study |
| |
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Chin. Phys. B
2011 Vol.20 (3): 38801-038801
[Abstract]
(1373)
[HTML 0 KB]
[PDF 319 KB]
(695)
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36801 |
Wang Yun-Jiang(王云江), Wang Chong-Yu(王崇愚), and Wang Shan-Ying(王山鹰) |
| |
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CO adsorption on small Aun(n=1–7) clusters supported on a reduced rutile TiO2(110) surface: a first-principles study |
| |
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Chin. Phys. B
2011 Vol.20 (3): 36801-036801
[Abstract]
(1475)
[HTML 0 KB]
[PDF 374 KB]
(868)
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27102 |
Ouyang Fang-Ping(欧阳方平), Peng Sheng-Lin(彭盛霖), Chen Ling-Na(陈灵娜), Sun Shu-Yuan(孙曙元), and Xu Hui(徐慧) |
| |
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Boron/nitrogen pairs Co-doping in metallic carbon nanotubes: a first-principle study |
| |
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Chin. Phys. B
2011 Vol.20 (2): 27102-027102
[Abstract]
(1408)
[HTML 1 KB]
[PDF 1149 KB]
(1286)
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20513 |
Wang Xiao-Chun(王晓春), Zhao Han-Yue(赵寒月), Chen Nan-Xian(陈难先), and Zhang Yong(张勇) |
| |
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Tuning of the periodicity of stable self-organized metallic templates |
| |
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Chin. Phys. B
2011 Vol.20 (2): 20513-020513
[Abstract]
(1283)
[HTML 1 KB]
[PDF 3016 KB]
(808)
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118101 |
Lu Di(陆地), Yang Yu-Rong(杨玉荣), Xiao Yang(肖杨), and Zhang Xiao-Yu(张晓禹) |
| |
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Stability, defect and electronic properties of graphane-like carbon-halogen compounds |
| |
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Chin. Phys. B
2011 Vol.20 (11): 118101-118101
[Abstract]
(1242)
[HTML 0 KB]
[PDF 627 KB]
(1023)
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106102 |
Ni Li-Hong(倪利红), Liu Yong(刘涌), Ren Zhao-Hui(任召辉), Song Chen-Lu(宋晨路), and Han Gao-Rong(韩高荣) |
| |
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Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2 |
| |
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Chin. Phys. B
2011 Vol.20 (10): 106102-106102
[Abstract]
(1464)
[HTML 1 KB]
[PDF 990 KB]
(912)
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18201 |
Lin Zhi-Ping(林志萍), Zhao Yan-Ming(赵彦明), and Zhao Yu-Jun(赵宇军) |
| |
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First-principles studies of Mn-doped LiCoPO4 |
| |
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Chin. Phys. B
2011 Vol.20 (1): 18201-018201
[Abstract]
(1570)
[HTML 1 KB]
[PDF 363 KB]
(1384)
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17103 |
Chen Ling-Na(陈灵娜), Ma Song-Shan(马松山), OuYang Fang-Ping(欧阳芳平), Xiao Jin(肖金), and Xu Hui(徐慧) |
| |
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First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping |
| |
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Chin. Phys. B
2011 Vol.20 (1): 17103-017103
[Abstract]
(1564)
[HTML 1 KB]
[PDF 747 KB]
(954)
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17101 |
Zhang Ming(张明), Zhang Chuan-Hui(张川晖), and Shen Jiang(申江) |
| |
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First-principles calculation of electronic structure of MgxZn1-xO codoped with aluminium and nitrogen |
| |
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Chin. Phys. B
2011 Vol.20 (1): 17101-017101
[Abstract]
(1689)
[HTML 0 KB]
[PDF 707 KB]
(1279)
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97301 |
Chen Ling-Na(陈灵娜), Ma Song-Shan(马松山), Ouyang Fang-Ping(欧阳方平), Wu Xiao-Zan(伍小赞), Xiao Jin(肖金), and Xu Hui(徐慧) |
| |
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Negative differential resistance behaviour in N-doped crossed graphene nanoribbons |
| |
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Chin. Phys. B
2010 Vol.19 (9): 97301-097301
[Abstract]
(1550)
[HTML 1 KB]
[PDF 1991 KB]
(1260)
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58201 |
Li Yan-Fang(李艳芳), Yang Yu(杨宇), Sun Bo(孙博), Song Hong-Zhou(宋红州), Wei Ying-Hui(卫英慧), and Zhang Ping(张平) |
| |
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Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study |
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Chin. Phys. B
2010 Vol.19 (5): 58201-058201
[Abstract]
(964)
[HTML 1 KB]
[PDF 1359 KB]
(127)
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48601 |
Zhang Hui(张辉), Liu Gui-Li(刘贵立), Qi Ke-Zhen(戚克振), Zhang Guo-Ying(张国英), Xiao Ming-Zhu(肖明珠), and Zhu Sheng-Long(朱圣龙) |
| |
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A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts |
| |
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Chin. Phys. B
2010 Vol.19 (4): 48601-048601
[Abstract]
(1139)
[HTML 1 KB]
[PDF 588 KB]
(624)
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47101 |
Zuo Chun-Ying(左春英), Wen Jing(温静), and Bai Yue-Lei(柏跃磊) |
| |
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First-principles investigation of N－Ag co-doping effect on electronic properties in p-type ZnO |
| |
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Chin. Phys. B
2010 Vol.19 (4): 47101-047101
[Abstract]
(1751)
[HTML 1 KB]
[PDF 383 KB]
(1199)
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117102 |
Li Ping(李平), Deng Sheng-Hua(邓胜华), Zhang Li(张莉), Yu Jiang-Ying(余江应), and Liu Guo-Hong(刘果红) |
| |
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Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study |
| |
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Chin. Phys. B
2010 Vol.19 (11): 117102-117103
[Abstract]
(1784)
[HTML 1 KB]
[PDF 525 KB]
(1171)
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108201 |
Yang Yu(杨宇) |
| |
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Influence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: a first-principles study |
| |
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Chin. Phys. B
2010 Vol.19 (10): 108201-108201
[Abstract]
(1096)
[HTML 0 KB]
[PDF 2449 KB]
(556)
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13101 |
Huang Gui-Yang(黄贵洋), Wang Chong-Yu(王崇愚), and Wang Jian-Tao(王建涛) |
| |
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First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO |
| |
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Chin. Phys. B
2010 Vol.19 (1): 13101-013101
[Abstract]
(1873)
[HTML 1 KB]
[PDF 530 KB]
(926)
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3008 |
Sun Jia-Tao(孙家涛), Du Shi-Xuan(杜世萱), Xiao Wen-De(肖文德), Hu Hao(胡昊), Zhang Yu-Yang(张余洋), Li Guo(李果), and Gao Hong-Jun(高鸿钧) |
| |
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Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface |
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Chin. Phys. B
2009 Vol.18 (7): 3008-3013
[Abstract]
(1757)
[HTML 1 KB]
[PDF 3240 KB]
(898)
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2992 |
Wang Zhi-Jun(王志军), Li Shou-Chun(李守春), Wang Lian-Yuan(王连元), and Liu Zhen(刘震) |
| |
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First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems |
| |
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Chin. Phys. B
2009 Vol.18 (7): 2992-2997
[Abstract]
(1604)
[HTML 1 KB]
[PDF 450 KB]
(1175)
|
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2933 |
He Man-Chao(何满潮), Fang Zhi-Jie(方志杰), and Zhang Ping(张平) |
| |
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Atomic and electronic structures of montmorillonite in soft rock |
| |
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Chin. Phys. B
2009 Vol.18 (7): 2933-2937
[Abstract]
(1570)
[HTML 1 KB]
[PDF 1288 KB]
(935)
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2551 |
Shen Jing-Qin(沈静琴), Shi Si-Qi(施思齐), Ouyang Chu-Ying(欧阳楚英), Lei Min-Sheng(雷敏生), and Tang Wei-Hua(唐为华) |
| |
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First-principles investigation of the electronic structure and magnetism of eskolaite |
| |
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Chin. Phys. B
2009 Vol.18 (6): 2551-2556
[Abstract]
(1537)
[HTML 1 KB]
[PDF 287 KB]
(979)
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1979 |
Liu Na-Na(刘娜娜), Song Ren-Bo(宋仁伯), and Du Da-Wei(杜大伟) |
| |
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Elastic constants and thermodynamic properties of Mg2SixSn1-x from first-principles calculations |
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Chin. Phys. B
2009 Vol.18 (5): 1979-1984
[Abstract]
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[PDF 203 KB]
(2344)
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1923 |
Liu Yue-Lin(刘悦林), Zhang Ying(张颖), Hong Rong-Jie(洪荣杰), and Lu Guang-Hong(吕广宏) |
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Study of theoretical tensile strength of Fe by a first-principles computational tensile test |
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Chin. Phys. B
2009 Vol.18 (5): 1923-1930
[Abstract]
(1304)
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[PDF 1160 KB]
(1001)
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1436 |
Feng Cui-Ju(冯翠菊), Xue Yong-Hong(薛永红), Zhang Xiao-Yan(张晓燕), and Zhang Xiao-Chun(张晓春) |
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Structures, stabilities and magnetic moment of small copper-nickel clusters |
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Chin. Phys. B
2009 Vol.18 (4): 1436-1442
[Abstract]
(1525)
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[PDF 1235 KB]
(929)
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1194 |
Ni Guang-Xin(倪广鑫) and Wang Yuan-Xu(王渊旭) |
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First-principles study of the (001) surface of cubic PbHfO3 and BaHfO3 |
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Chin. Phys. B
2009 Vol.18 (3): 1194-1200
[Abstract]
(1127)
[HTML 0 KB]
[PDF 297 KB]
(1026)
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4437 |
Li Yan-Ling(李延龄), Zhong Guo-Hua(钟国华), and Zeng Zhi(曾雉) |
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All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties |
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Chin. Phys. B
2009 Vol.18 (10): 4437-4442
[Abstract]
(1443)
[HTML 1 KB]
[PDF 1939 KB]
(702)
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3433 |
Yang Yu-Rong(杨玉荣), Yan Xiao-Hong(颜晓红), Guo Zhao-Hui(郭朝晖), and Deng Yu-Xiang(邓宇翔) |
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Common electronic band gaps and similar optical properties of ZnO nanotubes |
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Chin. Phys. B
2008 Vol.17 (9): 3433-3437
[Abstract]
(1411)
[HTML 1 KB]
[PDF 188 KB]
(711)
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2655 |
Shi Si-Qi(施思齐), Tanaka Shingo (田中真悟), and Kohyama Masanori(香山正憲) |
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Effect of the stoichiometry on the electronic structure of the Ni(111)/$\alpha$-Al2O3(0001) interface: a first-principles investigation |
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Chin. Phys. B
2008 Vol.17 (7): 2655-2661
[Abstract]
(1254)
[HTML 1 KB]
[PDF 265 KB]
(706)
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2208 |
Chen Jing-Zhe(陈竞哲), Zhang Jin(张进), and Han Ru-Shan(韩汝珊) |
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First-principles calculation of transport property in nano-devices under an external magnetic field |
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Chin. Phys. B
2008 Vol.17 (6): 2208-2215
[Abstract]
(1652)
[HTML 0 KB]
[PDF 407 KB]
(550)
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1364 |
Sun Bo(孙博) and Zhang Ping(张平) |
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First-principles local density approximation (LDA)+U and generalized gradient approximation (GGA)+U studies of plutonium oxides |
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Chin. Phys. B
2008 Vol.17 (4): 1364-1370
[Abstract]
(1509)
[HTML 1 KB]
[PDF 1133 KB]
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1341 |
Zhang Qi-Li(张其黎), Zhang Ping(张平), Song Hai-Feng(宋海峰), and Liu Hai-Feng(刘海风) |
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Mean-field potential calculations of high-pressure equation of state for BeO |
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Chin. Phys. B
2008 Vol.17 (4): 1341-1348
[Abstract]
(1315)
[HTML 1 KB]
[PDF 246 KB]
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274 |
Zhang Chao(张超), Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), Yang Kun(杨鲲), Zhang Yan-Fei(张艳飞), and Wu Qing-Zao(吴清早) |
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Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations |
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Chin. Phys. B
2008 Vol.17 (1): 274-280
[Abstract]
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[PDF 697 KB]
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1429 |
Xie Yao-Ping(谢耀平), Luo Ying(罗莹), and Liu Shao-Jun(刘绍军) |
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First principles calculations of relationship between the Cu surface states and relaxations |
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Chin. Phys. B
2007 Vol.16 (5): 1429-1433
[Abstract]
(1209)
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[PDF 153 KB]
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1422 |
Zhang Chao(张超), Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), and Yang Kun(杨鲲) |
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Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3 |
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Chin. Phys. B
2007 Vol.16 (5): 1422-1428
[Abstract]
(1305)
[HTML 1 KB]
[PDF 1748 KB]
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798 |
Chen Li-Juan (陈丽娟) |
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Stability and electronic structure of InN nanotubes from first-principles study |
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Chin. Phys. B
2006 Vol.15 (4): 798-801
[Abstract]
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[HTML 0 KB]
[PDF 218 KB]
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604 |
Chen Zheng-Zheng (陈征征), Wang Chong-Yu (王崇愚) |
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Effect of element Re on the grain boundary cohesion of $\alpha$-Fe |
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Chin. Phys. B
2006 Vol.15 (3): 604-609
[Abstract]
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[PDF 471 KB]
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