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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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Design of sign-reversible Berry phase effect in 2D magneto-valley material |
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87101 |
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86801 |
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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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Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K |
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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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Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations |
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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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127303 |
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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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High-temperature nodal ring semimetal in two-dimensional honeycomb-kagome Mn2N3 lattice |
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Chin. Phys. B
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117305 |
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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 |
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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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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
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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
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36104 |
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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
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37301 |
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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
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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
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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
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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
2022 Vol.31 (1): 17104-017104
[Abstract]
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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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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
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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
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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
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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
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88201 |
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In situ formed FeS2@CoS cathode for long cycling life lithium-ion battery |
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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
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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
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76301 |
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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
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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]
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[PDF 3241 KB]
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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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[Abstract]
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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
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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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2021 Vol.30 (7): 73101-073101
[Abstract]
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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]
(463)
[HTML 1 KB]
[PDF 1562 KB]
(104)
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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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(346)
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[PDF 3877 KB]
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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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(467)
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[PDF 2093 KB]
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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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2021 Vol.30 (4): 47104-
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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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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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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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17102 |
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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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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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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[HTML 1 KB]
[PDF 3175 KB]
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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
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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
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(44)
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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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[PDF 16219 KB]
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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
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[PDF 1170 KB]
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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
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[PDF 2142 KB]
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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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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
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(524)
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[PDF 1447 KB]
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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
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[Abstract]
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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
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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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[Abstract]
(585)
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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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[Abstract]
(538)
[HTML 1 KB]
[PDF 614 KB]
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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
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[Abstract]
(602)
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[PDF 1360 KB]
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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
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[Abstract]
(501)
[HTML 1 KB]
[PDF 796 KB]
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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
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[Abstract]
(556)
[HTML 1 KB]
[PDF 7795 KB]
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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
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[Abstract]
(519)
[HTML 1 KB]
[PDF 1672 KB]
(156)
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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
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[Abstract]
(560)
[HTML 1 KB]
[PDF 2090 KB]
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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
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[Abstract]
(751)
[HTML 1 KB]
[PDF 4510 KB]
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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
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[Abstract]
(616)
[HTML 1 KB]
[PDF 21948 KB]
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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
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[Abstract]
(629)
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[PDF 901 KB]
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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
[Abstract]
(465)
[HTML 1 KB]
[PDF 4181 KB]
(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)
[HTML 1 KB]
[PDF 1577 KB]
(185)
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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)
[HTML 1 KB]
[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)
[HTML 1 KB]
[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)
[HTML 1 KB]
[PDF 1748 KB]
(288)
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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)
[HTML 1 KB]
[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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2018 Vol.27 (12): 126201-126201
[Abstract]
(491)
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[PDF 2753 KB]
(174)
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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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2018 Vol.27 (12): 126302-126302
[Abstract]
(646)
[HTML 1 KB]
[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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[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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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
[Abstract]
(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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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
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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
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(148)
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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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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
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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
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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
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(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
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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
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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
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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
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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
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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
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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
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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
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(214)
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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]
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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
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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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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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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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(664)
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[PDF 2586 KB]
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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]
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[HTML 1 KB]
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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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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]
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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]
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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]
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[PDF 3247 KB]
(365)
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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]
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[PDF 792 KB]
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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)
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[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
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(579)
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[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]
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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]
(398)
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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]
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[HTML 1 KB]
[PDF 600 KB]
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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)
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[PDF 975 KB]
(681)
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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
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(617)
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[PDF 2129 KB]
(404)
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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]
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(697)
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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
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(607)
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[PDF 1357 KB]
(620)
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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)
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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]
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[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
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(644)
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[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
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(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)
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[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
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(591)
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(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)
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[PDF 666 KB]
(410)
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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
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[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
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[PDF 900 KB]
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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
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[HTML 1 KB]
[PDF 549 KB]
(486)
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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
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(444)
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[PDF 1268 KB]
(628)
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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
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[HTML 1 KB]
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(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
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[HTML 1 KB]
[PDF 763 KB]
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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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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]
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(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]
(686)
[HTML 1 KB]
[PDF 375 KB]
(512)
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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]
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(424)
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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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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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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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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]
(554)
[HTML 1 KB]
[PDF 217 KB]
(791)
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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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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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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]
(715)
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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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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]
(782)
[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]
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[HTML 1 KB]
[PDF 879 KB]
(1938)
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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]
(1124)
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(1313)
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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]
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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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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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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]
(1297)
[HTML 1 KB]
[PDF 1410 KB]
(742)
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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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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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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]
(1732)
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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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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]
(1281)
[HTML 1 KB]
[PDF 3016 KB]
(808)
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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]
(1383)
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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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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]
(1755)
[HTML 1 KB]
[PDF 3240 KB]
(898)
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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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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]
(1524)
[HTML 1 KB]
[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]
(1126)
[HTML 0 KB]
[PDF 297 KB]
(1026)
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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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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]
(975)
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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)
[HTML 0 KB]
[PDF 153 KB]
(562)
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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]
(1352)
[HTML 0 KB]
[PDF 218 KB]
(789)
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