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Other articles related with "density functional theory"：
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46503 |
Zongli Sun(孙宗利), Yanshuang Kang(康艳霜), and Yanmei Kang(康艳梅) |
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Local thermal conductivity of inhomogeneous nano-fluidic films:A density functional theory perspective |
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Chin. Phys. B
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44204 |
Yuhui Song(宋玉慧), Yifei Cao(曹逸飞), Sichen Huang(黄思晨), Kaichao Li(李凯超), Ruhai Du(杜如海), Lei Yan(严蕾), Zhengkun Fu(付正坤), and Zhenglong Zhang(张正龙) |
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Plasmon-induced nonlinear response on gold nanoclusters |
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Chin. Phys. B
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33101 |
Yuhui Song(宋玉慧), Yirui Lu(芦一瑞), Axin Guo(郭阿鑫), Yifei Cao(曹逸飞), Jinping Li(李金萍), Zhengkun Fu(付正坤), Lei Yan(严蕾), and Zhenglong Zhang(张正龙) |
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Microscopic mechanism of plasmon-mediated photocatalytic H2 splitting on Ag-Au alloy chain |
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Chin. Phys. B
2024 Vol.33 (3): 33101-033101
[Abstract]
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26101 |
Jun Deng(邓俊), Jinbo Pan(潘金波), and Shixuan Du(杜世萱) |
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Databases of 2D material-substrate interfaces and 2D charged building blocks |
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Chin. Phys. B
2024 Vol.33 (2): 26101-026101
[Abstract]
(81)
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(58)
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23601 |
Xiao-Dong Liu(刘晓东), Qi-Liang Lu(卢其亮), and Qi-Quan Luo(罗其全) |
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Structure, electronic, and nonlinear optical properties of superalkaline M3O (M = Li, Na) doped cyclo[18]carbon |
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Chin. Phys. B
2024 Vol.33 (2): 23601-023601
[Abstract]
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17302 |
Su-Yu Xu(徐宿雨), Miao Yu(于淼), Dong-Yang Yuan(袁东阳), Bo Peng(彭博), Lei Yuan(元磊), Yu-Ming Zhang(张玉明), and Ren-Xu Jia(贾仁需) |
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Physical mechanism of oxygen diffusion in the formation of Ga2O3 Ohmic contacts |
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Chin. Phys. B
2024 Vol.33 (1): 17302-17302
[Abstract]
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(73)
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18101 |
Zuo Li(李佐), Mingxia Shi(石明霞), Gang Yao(姚钢), Minlong Tao(陶敏龙), and Junzhong Wang(王俊忠) |
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Epitaxial growth of ultrathin gallium films on Cd(0001) |
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Chin. Phys. B
2024 Vol.33 (1): 18101-18101
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(40)
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108103 |
Xiaofan Yu(于小凡), Yangwu Tong(童洋武), and Yong Yang(杨勇) |
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Activated dissociation of H2 on the Cu(001) surface: The role of quantum tunneling |
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Chin. Phys. B
2023 Vol.32 (10): 108103-108103
[Abstract]
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(114)
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96303 |
Man Liu(刘曼), Zishuang Cheng(程子爽), Xiaoming Zhang(张小明), Yefeng Li(李叶枫), Lei Jin(靳蕾),Cong Liu(刘丛), Xuefang Dai(代学芳), Ying Liu(刘影), Xiaotian Wang(王啸天), and Guodong Liu(刘国栋) |
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Two-dimensional dumbbell silicene as a promising anode material for (Li/Na/K)-ion batteries |
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Chin. Phys. B
2023 Vol.32 (9): 96303-096303
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66106 |
Lei-Lei Tang(唐雷雷), Shun-Ping Shi(史顺平), Yong Song(宋永), Jia-Bao Hu(胡家宝), Kai Diao(刁凯), Jing Jiang(蒋静), Zhan-Jiang Duan(段湛江), and De-Liang Chen(陈德良) |
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Hydrogen evolution reaction between small-sized Zrn (n = 2–5) clusters and water based on density functional theory |
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Chin. Phys. B
2023 Vol.32 (6): 66106-066106
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(44)
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68104 |
Jing Zhang(张京), Jianyu Ling(凌剑宇), Kuikun Gu(谷魁坤), Georgiy G. Levchenko, and Xiao Liang(梁霄) |
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Enhanced xylene sensing performance of hierarchical flower-like Co3O4 via In doping |
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Chin. Phys. B
2023 Vol.32 (6): 68104-068104
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47102 |
Yuanqi Jiang(蒋元祺) and Ping Peng(彭平) |
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Predicting novel atomic structure of the lowest-energy FenP13-n (n=0-13) clusters: A new parameter for characterizing chemical stability |
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Chin. Phys. B
2023 Vol.32 (4): 47102-047102
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37701 |
Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅) |
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Ferroelectricity induced by the absorption of water molecules on double helix SnIP |
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Chin. Phys. B
2023 Vol.32 (3): 37701-037701
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37102 |
Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞) |
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Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation |
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Chin. Phys. B
2023 Vol.32 (3): 37102-037102
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33401 |
Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭) |
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A theoretical study of fragmentation dynamics of water dimer by proton impact |
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Chin. Phys. B
2023 Vol.32 (3): 33401-033401
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28201 |
Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋) |
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Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes |
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Chin. Phys. B
2023 Vol.32 (2): 28201-028201
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13201 |
Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏) |
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High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse |
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Chin. Phys. B
2023 Vol.32 (1): 13201-013201
[Abstract]
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(169)
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107105 |
Jun Kang(康俊), Xie Zhang(张燮), and Su-Huai Wei(魏苏淮) |
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Advances and challenges in DFT-based energy materials design |
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Chin. Phys. B
2022 Vol.31 (10): 107105-107105
[Abstract]
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103302 |
Ya-Wei Zhang(张亚伟), Guan-Hua Ren(任冠华), Xiao-Qiang Su(苏晓强), Tian-Hua Meng(孟田华), and Guo-Zhong Zhao(赵国忠) |
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Terahertz spectroscopy and lattice vibrational analysis of pararealgar and orpiment |
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Chin. Phys. B
2022 Vol.31 (10): 103302-103302
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88202 |
Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫) |
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Adaptive semi-empirical model for non-contact atomic force microscopy |
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Chin. Phys. B
2022 Vol.31 (8): 88202-088202
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86107 |
Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧) |
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First-principles study of a new BP2 two-dimensional material |
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Chin. Phys. B
2022 Vol.31 (8): 86107-086107
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63401 |
Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义) |
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Collision site effect on the radiation dynamics of cytosine induced by proton |
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Chin. Phys. B
2022 Vol.31 (6): 63401-063401
[Abstract]
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[PDF 2536 KB]
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57804 |
Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春) |
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First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material |
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Chin. Phys. B
2022 Vol.31 (5): 57804-057804
[Abstract]
(357)
[HTML 1 KB]
[PDF 1551 KB]
(128)
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53301 |
Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle |
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Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide |
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Chin. Phys. B
2022 Vol.31 (5): 53301-053301
[Abstract]
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[HTML 1 KB]
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(117)
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47102 |
Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅) |
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Tunable electronic properties of GaS-SnS2 heterostructure by strain and electric field |
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Chin. Phys. B
2022 Vol.31 (4): 47102-047102
[Abstract]
(311)
[HTML 0 KB]
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(35)
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46401 |
Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣) |
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Insights into the adsorption of water and oxygen on the cubic CsPbBr3 surfaces: A first-principles study |
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Chin. Phys. B
2022 Vol.31 (4): 46401-046401
[Abstract]
(374)
[HTML 1 KB]
[PDF 1452 KB]
(246)
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38201 |
Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶) |
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Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism |
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Chin. Phys. B
2022 Vol.31 (3): 38201-038201
[Abstract]
(353)
[HTML 0 KB]
[PDF 6354 KB]
(71)
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16106 |
Song-Guo Xi(奚松国), Qing-Yang Li(李青阳), Yan-Fei Hu(胡燕飞), Yu-Quan Yuan(袁玉全), Ya-Ru Zhao(赵亚儒), Jun-Jie Yuan(袁俊杰), Meng-Chun Li(李孟春), and Yu-Jie Yang(杨雨杰) |
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Probing structural and electronic properties of divalent metal Mgn+1 and SrMgn (n = 2–12) clusters and their anions |
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Chin. Phys. B
2022 Vol.31 (1): 16106-016106
[Abstract]
(397)
[HTML 0 KB]
[PDF 2375 KB]
(76)
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16102 |
Xiao-Yan Liu(刘晓艳), Lei Wang(王磊), and Yi Tong(童祎) |
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First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films |
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Chin. Phys. B
2022 Vol.31 (1): 16102-016102
[Abstract]
(373)
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17901 |
Yarong Gu(古雅荣), Guicheng Shao(邵贵成), Zhumei Tian(田竹梅), Haixia Li(李海霞), Kai Wang(王凯), and Bo Zou(邹勃) |
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Two different emission enhancement of trans-stilbene crystal under high pressure: Different evolution of structure |
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Chin. Phys. B
2022 Vol.31 (1): 17901-017901
[Abstract]
(424)
[HTML 0 KB]
[PDF 937 KB]
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116301 |
Muhammad Rashid, Jamil M, Mahmood Q, Shahid M Ramay, Asif Mahmood A, and Ghaithan H M |
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Ab-initio calculations of bandgap tuning of In1-xGaxY (Y = N, P) alloys for optoelectronic applications |
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Chin. Phys. B
2021 Vol.30 (11): 116301-116301
[Abstract]
(426)
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(36)
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116401 |
Zhe Wang(王喆) and Wenguang Zhu(朱文光) |
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Metal substrates-induced phase transformation of monolayer transition metal dichalcogenides for hydrogen evolution catalysis |
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Chin. Phys. B
2021 Vol.30 (11): 116401-116401
[Abstract]
(392)
[HTML 1 KB]
[PDF 2455 KB]
(72)
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96806 |
Lingyan Lu(卢玲燕), Han Zhang(张涵), Xiaowei Wu(吴晓维), Jing Shi(石晶), and Yi-Yang Sun(孙宜阳) |
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Atomic and electronic structures of p-type dopants in 4H-SiC |
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Chin. Phys. B
2021 Vol.30 (9): 96806-096806
[Abstract]
(446)
[HTML 1 KB]
[PDF 1294 KB]
(252)
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97301 |
Xiao-Qin Shu(舒晓琴), Xin-Lu Cheng(程新路), Tong Liu(刘彤), and Hong Zhang(张红) |
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First-principles study of plasmons in doped graphene nanostructures |
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Chin. Phys. B
2021 Vol.30 (9): 97301-097301
[Abstract]
(363)
[HTML 1 KB]
[PDF 1493 KB]
(62)
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87306 |
Xiaoshuai Fu(富晓帅), Li Liu(刘丽), Li Zhang(张力), Qilong Wu(吴奇龙), Yu Xia(夏雨), Lijie Zhang(张利杰), Yuan Tian(田园), Long-Jing Yin(殷隆晶), and Zhihui Qin(秦志辉) |
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Signatures of strong interlayer coupling in γ-InSe revealed by local differential conductivity |
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Chin. Phys. B
2021 Vol.30 (8): 87306-087306
[Abstract]
(456)
[HTML 1 KB]
[PDF 5948 KB]
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56802 |
Huan Yang(杨欢), Yun Cao(曹云), Yixuan Gao(高艺璇), Yubin Fu(付钰彬), Li Huang(黄立), Junzhi Liu(刘俊治), Xinliang Feng(冯新亮), Shixuan Du(杜世萱), and Hong-Jun Gao(高鸿钧) |
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NBN-doped nanographene embedded with five- and seven-membered rings on Au(111) surface |
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Chin. Phys. B
2021 Vol.30 (5): 56802-056802
[Abstract]
(718)
[HTML 1 KB]
[PDF 796 KB]
(296)
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57104 |
Chang Sun(孙畅), Xin-Yu Cao(曹新宇), Xi-Hui Wang(王西惠), Xiao-Le Qiu(邱潇乐), Zheng-Hui Fang(方铮辉), Yu-Jie Yuan(袁宇杰), Kai Liu(刘凯), and Xiao Zhang(张晓) |
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Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations |
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Chin. Phys. B
2021 Vol.30 (5): 57104-057104
[Abstract]
(421)
[HTML 1 KB]
[PDF 2014 KB]
(85)
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46801 |
Xing Liu(刘星) and Guosheng Shi(石国升) |
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Super-strong interactions between multivalent anions and graphene |
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Chin. Phys. B
2021 Vol.30 (4): 46801-
[Abstract]
(301)
[HTML 1 KB]
[PDF 1427 KB]
(137)
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30502 |
Ying Guo(郭颖), Yumeng Fang(方钰萌), and Jun Li(李俊) |
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Detailed structural, mechanical, and electronic study of five structures for CaF2 under high pressure |
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Chin. Phys. B
2021 Vol.30 (3): 30502-
[Abstract]
(307)
[HTML 1 KB]
[PDF 925 KB]
(34)
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33101 |
Xiyuan Sun(孙希媛), Pengfei Yin(殷鹏飞), Kaiming Wang(王开明), and Gang Jiang(蒋刚) |
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CCSD(T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr) |
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Chin. Phys. B
2021 Vol.30 (3): 33101-
[Abstract]
(368)
[HTML 1 KB]
[PDF 789 KB]
(34)
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38202 |
Wei Hu(胡伟), Wenwei Luo(罗文崴), Hewen Wang(王鹤文), and Chuying Ouyang(欧阳楚英) |
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Adsorption of propylene carbonate on the LiMn2O4 (100) surface investigated by DFT + U calculations |
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Chin. Phys. B
2021 Vol.30 (3): 38202-
[Abstract]
(389)
[HTML 1 KB]
[PDF 1173 KB]
(198)
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37304 |
Cheng-Wei Wu(吴成伟), Changqing Xiang(向长青), Hengyu Yang(杨恒玉), Wu-Xing Zhou(周五星), Guofeng Xie(谢国锋), Baoli Ou(欧宝立), and Dan Wu(伍丹) |
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Enhanced thermoelectric properties in two-dimensional monolayer Si2BN by adsorbing halogen atoms |
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Chin. Phys. B
2021 Vol.30 (3): 37304-
[Abstract]
(425)
[HTML 1 KB]
[PDF 2497 KB]
(170)
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26601 |
Chun-Bao Qi(戚春保), Tao Wang(王涛), Ru-Song Li(李如松), Jin-Tao Wang(王金涛), Ming-Ao Qin(秦铭澳), and Si-Hao Tao(陶思昊) |
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First-principles study of co-adsorption behavior of O2 and CO2 molecules on δ -Pu(100) surface |
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Chin. Phys. B
2021 Vol.30 (2): 26601-0
[Abstract]
(402)
[HTML 1 KB]
[PDF 2829 KB]
(168)
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16203 |
S K Mitro, R Majumder, K M Hossain, Md Zahid Hasan, Md Emran Hossain, and M A Hadi |
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Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity |
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Chin. Phys. B
2021 Vol.30 (1): 16203-
[Abstract]
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[PDF 1273 KB]
(119)
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126503 |
Jia He(何佳), Yulou Ouyang(欧阳宇楼), Cuiqian Yu(俞崔前), Pengfei Jiang(蒋鹏飞), Weijun Ren(任卫君), and Jie Chen(陈杰) |
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Lattice thermal conductivity of β12 and χ3 borophene |
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Chin. Phys. B
2020 Vol.29 (12): 126503-
[Abstract]
(484)
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[PDF 3830 KB]
(242)
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123101 |
Md Zahid Hasan, Md Rasheduzzaman, and Khandaker Monower Hossain |
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Pressure-dependent physical properties of cubic Sr BO3 ( B=Cr, Fe) perovskites investigated by density functional theory |
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Chin. Phys. B
2020 Vol.29 (12): 123101-
[Abstract]
(602)
[HTML 1 KB]
[PDF 4543 KB]
(50)
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127201 |
Yang Xiao(肖杨), Qiaoli Ye(叶巧利), Jintao Liang(梁锦涛), Xiaohong Yan(颜晓红), and Ying Zhang(张影) |
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Different noncollinear magnetizations on two edges of zigzag graphene nanoribbons |
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Chin. Phys. B
2020 Vol.29 (12): 127201-
[Abstract]
(288)
[HTML 1 KB]
[PDF 1034 KB]
(67)
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117305 |
Q Mahmood, N A Noor, T Ghrib, Nessrin A Kattan, Asif Mahmood, and Shahid M Ramay |
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Electronic and thermoelectric properties of alkali metal-based perovskites CsYbF3 and RbYbF3 |
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Chin. Phys. B
2020 Vol.29 (11): 117305-
[Abstract]
(386)
[HTML 1 KB]
[PDF 5547 KB]
(114)
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97103 |
Changlin Yan(严长林), Cong Wang(王聪), Linwei Zhou(周霖蔚), Pengjie Guo(郭朋杰), Kai Liu(刘凯), Zhong-Yi Lu(卢仲毅), Zhihai Cheng(程志海), Yang Chai(柴扬), Anlian Pan(潘安练), Wei Ji(季威) |
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Two ultra-stable novel allotropes of tellurium few-layers |
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Chin. Phys. B
2020 Vol.29 (9): 97103-097103
[Abstract]
(531)
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[PDF 3565 KB]
(86)
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97101 |
N A Noor, Nosheen Mushahid, Aslam Khan, Nessrin A. Kattan, Asif Mahmood, Shahid M. Ramay |
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Vanadium based XVO3 (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations |
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Chin. Phys. B
2020 Vol.29 (9): 97101-097101
[Abstract]
(577)
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[PDF 549 KB]
(217)
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77505 |
Masomeh Taghipour, Mohammad Yousefi, Reza Fazaeli, Masoud Darvishganji |
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Gd impurity effect on the magnetic and electronic properties of hexagonal Sr ferrites: A case study by DFT |
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Chin. Phys. B
2020 Vol.29 (7): 77505-077505
[Abstract]
(427)
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[PDF 2213 KB]
(95)
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77101 |
Lu Li(栗潞), Xiu-Hua Cui(崔秀花), Hai-Bin Cao(曹海宾), Yi Jiang(姜轶), Hai-Ming Duan(段海明), Qun Jing(井群), Jing Liu(刘静), Qian Wang(王倩) |
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Structural evolution and magnetic properties of ScLin (n=2-13) clusters: A PSO and DFT investigation |
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Chin. Phys. B
2020 Vol.29 (7): 77101-077101
[Abstract]
(607)
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[PDF 3996 KB]
(114)
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77801 |
Songül Taran, Ali Kemal Garip, Haydar Arslan |
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A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys |
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Chin. Phys. B
2020 Vol.29 (7): 77801-077801
[Abstract]
(482)
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[PDF 4213 KB]
(134)
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78102 |
Aiwei Wang(王爱伟), Ziyuan Liu(刘子媛), Jinbo Pan(潘金波), Qiaochu Li(李乔楚), Geng Li(李更), Qing Huan(郇庆), Shixuan Du(杜世萱), Hong-Jun Gao(高鸿钧) |
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Construction of monolayer IrTe2 and the structural transition under low temperatures |
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Chin. Phys. B
2020 Vol.29 (7): 78102-078102
[Abstract]
(662)
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[PDF 2374 KB]
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58202 |
Chaofan Sun(孙朝范), Bifa Cao(曹必发), Hang Yin(尹航), Ying Shi(石英) |
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Relationship between ESIPT properties and antioxidant activities of 5-hydroxyflavone derivates |
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Chin. Phys. B
2020 Vol.29 (5): 58202-058202
[Abstract]
(517)
[HTML 1 KB]
[PDF 772 KB]
(311)
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47101 |
Wahiba Metiri, Khaled Cheikh |
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Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt3Zr intermetallic compound |
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Chin. Phys. B
2020 Vol.29 (4): 47101-047101
[Abstract]
(441)
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[PDF 1057 KB]
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38202 |
Yu-Qi Wang(王宇琦), Xiao-Rui Sun(孙晓瑞), Rui-Juan Xiao(肖睿娟), Li-Quan Chen(陈立泉) |
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Computational screening of doping schemes for LiTi2(PO4)3 as cathode coating materials |
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Chin. Phys. B
2020 Vol.29 (3): 38202-038202
[Abstract]
(677)
[HTML 1 KB]
[PDF 1030 KB]
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38201 |
Xin Zhang(张馨), Jian-Hui Han(韩建慧), You Li(李尤), Chao-Fan Sun(孙朝范), Xing Su(苏醒), Ying Shi(石英), Hang Yin(尹航) |
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Theoretical study on the relationship between the position of the substituent and the ESIPT fluorescence characteristic of HPIP |
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Chin. Phys. B
2020 Vol.29 (3): 38201-038201
[Abstract]
(635)
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[PDF 3217 KB]
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23401 |
Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), Xue-Fen Xu(许雪芬), Chao-Yi Qian(钱超义) |
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Theoretical investigations of collision dynamics of cytosine by low-energy (150-1000 eV) proton impact |
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Chin. Phys. B
2020 Vol.29 (2): 23401-023401
[Abstract]
(564)
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[PDF 1312 KB]
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16802 |
Li-Na Bai(白丽娜), Ling-Ying Kong(孔令莹), Jing Wen(温静), Ning Ma(马宁), Hong Gao(高红), Xi-Tian Zhang(张喜田) |
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First-principles study of high performance lithium/sodium storage of Ti3C2T2 nanosheets as electrode materials |
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Chin. Phys. B
2020 Vol.29 (1): 16802-016802
[Abstract]
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13102 |
Jie Chen(陈劼), Weiyu Xie(谢炜宇), Kaihang Li(李开航), Shengbai Zhang(张绳百), Yi-Yang Sun(孙宜阳) |
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Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+ ΔCCSD(T) calculation |
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Chin. Phys. B
2020 Vol.29 (1): 13102-013102
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16801 |
Yunlei Wang(王云蕾), Yuhong Chen(陈玉红), Yunhui Wang(王允辉) |
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Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study |
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Chin. Phys. B
2020 Vol.29 (1): 16801-016801
[Abstract]
(577)
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[PDF 1906 KB]
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18104 |
K Qian(钱凯), L Gao(高蕾), H Li(李航), S Zhang(张帅), J H Yan(严佳浩), C Liu(刘晨), J O Wang(王嘉鸥), T Qian(钱天), H Ding(丁洪), Y Y Zhang(张余洋), X Lin(林晓), S X Du(杜世萱), H-J Gao(高鸿钧) |
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Epitaxial growth and air-stability of monolayer Cu2Te |
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Chin. Phys. B
2020 Vol.29 (1): 18104-018104
[Abstract]
(1002)
[HTML 1 KB]
[PDF 1491 KB]
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116107 |
Ji Zhang(张季), De-Ming Zhang(张德明) |
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First-principles study of oxygen adsorbed on Au-doped RuO2 (110) surface |
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Chin. Phys. B
2019 Vol.28 (11): 116107-116107
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103101 |
Wei-Qi Yu(余维琪), Hong-Jun Xiao(肖红君), Ge-Ming Wang(王戈明) |
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Interface properties and electronic structures of aromatic molecules with anhydride and thio-functional groups on Ag (111) and Au (111) substrates |
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Chin. Phys. B
2019 Vol.28 (10): 103101-103101
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86105 |
Xue-Fei Liu(刘雪飞), Zi-Jiang Luo(罗子江), Xun Zhou(周勋), Jie-Min Wei(魏节敏), Yi Wang(王一), Xiang Guo(郭祥), Bing Lv(吕兵), Zhao Ding(丁召) |
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Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation |
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Chin. Phys. B
2019 Vol.28 (8): 86105-086105
[Abstract]
(624)
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[PDF 3949 KB]
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77106 |
Xuejiao Chen(陈雪娇), Lei Liu(刘雷), Dezhen Shen(申德振) |
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A simple rule for finding Dirac cones in bilayered perovskites |
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Chin. Phys. B
2019 Vol.28 (7): 77106-077106
[Abstract]
(985)
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66801 |
Jing Qi(戚竞), Yi-Xuan Gao(高艺璇), Li Huang(黄立), Xiao Lin(林晓), Jia-Jia Dong(董佳家), Shi-Xuan Du(杜世萱), Hong-Jun Gao(高鸿钧) |
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Real-space observation on standing configurations of phenylacetylene on Cu (111) by scanning probe microscopy |
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Chin. Phys. B
2019 Vol.28 (6): 66801-066801
[Abstract]
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56104 |
Youchun Wang(王友春), Fubo Tian(田夫波), Da Li(李达), Defang Duan(段德芳), Hui Xie(谢慧), Bingbing Liu(刘冰冰), Qiang Zhou(周强), Tian Cui(崔田) |
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Structural and electrical properties of Ga-Te systems under high pressure |
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Chin. Phys. B
2019 Vol.28 (5): 56104-056104
[Abstract]
(615)
[HTML 1 KB]
[PDF 1316 KB]
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46801 |
Wen-Yan Xu(徐文焱), Li-Zhi Zhang(张礼智), Li Huang(黄立), Yan-De Que(阙炎德), Ye-Liang Wang(王业亮), Xiao Lin(林晓), Shi-Xuan Du(杜世萱) |
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Interaction of two symmetric monovacancy defects in graphene |
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Chin. Phys. B
2019 Vol.28 (4): 46801-046801
[Abstract]
(918)
[HTML 1 KB]
[PDF 1397 KB]
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16301 |
Jun-Ning Dang(党俊宁), Shu-wen Zheng(郑树文), Lang Chen(陈浪), Tao Zheng(郑涛) |
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Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study |
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Chin. Phys. B
2019 Vol.28 (1): 16301-016301
[Abstract]
(759)
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[PDF 1529 KB]
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18201 |
Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英) |
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Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations |
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Chin. Phys. B
2019 Vol.28 (1): 18201-018201
[Abstract]
(793)
[HTML 1 KB]
[PDF 1598 KB]
(173)
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127101 |
Xiuwen Zhang(张秀文) |
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Theoretical design of multifunctional half-Heusler materials based on first-principles calculations |
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Chin. Phys. B
2018 Vol.27 (12): 127101-127101
[Abstract]
(775)
[HTML 1 KB]
[PDF 3571 KB]
(591)
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118105 |
Yu Tang(唐语), Decong Li(李德聪), Zhong Chen(陈钟), Shuping Deng(邓书平), Luqi Sun(孙璐琪), Wenting Liu(刘文婷), Lanxian Shen(申兰先), Shukang Deng(邓书康) |
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Excellent thermal stability and thermoelectric properties of Pnma-phase SnSe in middle temperature aerobic environment |
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Chin. Phys. B
2018 Vol.27 (11): 118105-118105
[Abstract]
(644)
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[PDF 2279 KB]
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117104 |
Hui-Xiong Deng(邓惠雄), Jun-Wei Luo(骆军委), Su-Huai Wei(魏苏淮) |
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Band structure engineering and defect control of oxides for energy applications |
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Chin. Phys. B
2018 Vol.27 (11): 117104-117104
[Abstract]
(661)
[HTML 1 KB]
[PDF 3819 KB]
(480)
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107102 |
Bo Ren(任博), De-Hong Lu(卢德宏), Rong Zhou(周荣), De-Peng Ji(姬德朋), Ming-Yu Hu(胡明钰), Jing Feng(冯晶) |
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First principles study of stability, mechanical, and electronic properties of chromium silicides |
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Chin. Phys. B
2018 Vol.27 (10): 107102-107102
[Abstract]
(607)
[HTML 1 KB]
[PDF 3358 KB]
(245)
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98801 |
De-Yuan Li(李德远), Guo-Sheng Shi(石国升), Feng Hong(洪峰), Hai-Ping Fang(方海平) |
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Potentials of classical force fields for interactions between Na+ and carbon nanotubes |
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Chin. Phys. B
2018 Vol.27 (9): 98801-098801
[Abstract]
(646)
[HTML 1 KB]
[PDF 2293 KB]
(300)
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98201 |
Hui Li(李慧), Lina Ma(马丽娜), Hang Yin(尹航), Ying Shi(石英) |
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Effect of intramolecular and intermolecular hydrogen bonding on the ESIPT process in DEAHB molecule |
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Chin. Phys. B
2018 Vol.27 (9): 98201-098201
[Abstract]
(600)
[HTML 1 KB]
[PDF 1331 KB]
(137)
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97311 |
Pengfei Sui(隋鹏飞), Jiaqi Dai(戴佳琦), Yinchang Zhao(赵银昌), Zhenhong Dai(戴振宏) |
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Adsorptions of metal adatoms on graphene-like BC3 and their rich electronic properties: A first-principles study |
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Chin. Phys. B
2018 Vol.27 (9): 97311-097311
[Abstract]
(580)
[HTML 1 KB]
[PDF 1677 KB]
(230)
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97303 |
Wenhong Ouyang(欧阳文泓), Wensheng Lai(赖文生), Zhengjun Zhang(张政军) |
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Ab initio study of H/O trapping and clustering on U/Al interface |
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Chin. Phys. B
2018 Vol.27 (9): 97303-097303
[Abstract]
(565)
[HTML 1 KB]
[PDF 1279 KB]
(152)
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93601 |
Ge Zhang(张鸽), Yong Sheng(盛勇) |
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Density functional study on the bimetallic TimZrn (n+m ≤ 5) clusters and their interactions with H2 |
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Chin. Phys. B
2018 Vol.27 (9): 93601-093601
[Abstract]
(519)
[HTML 1 KB]
[PDF 1640 KB]
(142)
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87305 |
Xiahong Wang(王夏烘), Ping Li(李平), Zhao Ran(冉召), Weidong Luo(罗卫东) |
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Quantum spin Hall insulators in chemically functionalized As (110) and Sb (110) films |
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Chin. Phys. B
2018 Vol.27 (8): 87305-087305
[Abstract]
(666)
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[PDF 1591 KB]
(131)
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87101 |
Shi-Ru Song(宋士儒), Ji-Hui Yang(杨吉辉), Shi-Xuan Du(杜世萱), Hong-Jun Gao(高鸿钧), Boris I Yakobson |
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Dirac states from px,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study |
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Chin. Phys. B
2018 Vol.27 (8): 87101-087101
[Abstract]
(516)
[HTML 1 KB]
[PDF 1367 KB]
(410)
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67102 |
Miao Jiang(姜淼), Naihang Deng(邓乃航), Li Wang(王丽), Haiming Xie(谢海明), Yongqing Qiu(仇永清) |
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The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH3NH3Pb(I1-y Xy)3 (X=Cl, Br) |
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Chin. Phys. B
2018 Vol.27 (6): 67102-067102
[Abstract]
(692)
[HTML 0 KB]
[PDF 3926 KB]
(231)
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58201 |
Hang Yin(尹航), Ying Shi(石英) |
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Theoretical investigation on the excited state intramolecular proton transfer in Me2N substituted flavonoid by the time-dependent density functional theory method |
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Chin. Phys. B
2018 Vol.27 (5): 58201-058201
[Abstract]
(580)
[HTML 1 KB]
[PDF 898 KB]
(222)
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57101 |
Pei-Da Wang(王培达), Zhen-Yuan Jia(贾镇源), Yu-Han Zhong(钟玉菡), Hua-Yue Mei(梅华悦), Chun-Mei Li(李春梅), Nan-Pu Cheng(程南璞) |
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Effect of pressure on the elastic properties and optoelectronic behavior of Zn4B6O13: First-principles investigation |
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Chin. Phys. B
2018 Vol.27 (5): 57101-057101
[Abstract]
(561)
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[PDF 2542 KB]
(185)
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53101 |
Ghasemi Hasan, Mokhtari Ali |
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Using the HgxMg(1-x) Te ternary compound as a room temperature photodetector: The electronic structure, charge transport, and response function of the energetic electromagnetic radiation |
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Chin. Phys. B
2018 Vol.27 (5): 53101-053101
[Abstract]
(467)
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(223)
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37103 |
Q Mahmood, M Yaseen, K C Bhamu, Asif Mahmood, Y Javed, Shahid M Ramay |
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Magnetism, optical, and thermoelectric response of CdFe2O4 by using DFT scheme |
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Chin. Phys. B
2018 Vol.27 (3): 37103-037103
[Abstract]
(528)
[HTML 0 KB]
[PDF 1044 KB]
(374)
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33101 |
Nisar Ahmed, S Mukhtar, Wei Gao, Syed Zafar Ilyas |
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Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2 |
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Chin. Phys. B
2018 Vol.27 (3): 33101-033101
[Abstract]
(593)
[HTML 1 KB]
[PDF 2445 KB]
(409)
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14401 |
Yawei Liu(刘亚伟), Xianren Zhang(张现仁) |
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A review of recent theoretical and computational studies on pinned surface nanobubbles |
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Chin. Phys. B
2018 Vol.27 (1): 14401-014401
[Abstract]
(695)
[HTML 1 KB]
[PDF 4874 KB]
(458)
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16101 |
B Sabir, N A Noor, M Rashid, Fasih Ud Din, Shahid M Ramay, Asif Mahmood |
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Bandgap engineering to tune the optical properties of BexMg1-xX (X=S, Se, Te) alloys |
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Chin. Phys. B
2018 Vol.27 (1): 16101-016101
[Abstract]
(695)
[HTML 0 KB]
[PDF 4252 KB]
(349)
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17102 |
Debashish Dash, Chandan K Pandey, Saurabh Chaudhury, Susanta K Tripathy |
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Structural, electronic, and mechanical properties of cubic TiO2: A first-principles study |
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Chin. Phys. B
2018 Vol.27 (1): 17102-017102
[Abstract]
(702)
[HTML 1 KB]
[PDF 2080 KB]
(597)
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127101 |
Jun-Hui Lei(雷军辉), Xiu-Fen Wang(王秀峰), Jian-Guo Lin(林建国) |
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Tuning electronic properties of the S2/graphene heterojunction by strains from density functional theory |
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Chin. Phys. B
2017 Vol.26 (12): 127101-127101
[Abstract]
(562)
[HTML 0 KB]
[PDF 1950 KB]
(322)
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123103 |
Najm Ul Aarifeen, A Afaq |
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Effects of temperature and pressure on thermodynamic properties of Cd0.25Zn0.75 alloy |
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Chin. Phys. B
2017 Vol.26 (12): 123103-123103
[Abstract]
(454)
[HTML 0 KB]
[PDF 503 KB]
(325)
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123101 |
Mohammad Farid Jamali, Meysam Bagheri Tagani, Hamid Rahimpour Soleimani |
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Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering |
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Chin. Phys. B
2017 Vol.26 (12): 123101-123101
[Abstract]
(488)
[HTML 0 KB]
[PDF 11982 KB]
(229)
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93105 |
Najm Ul Aarifeen, A Afaq |
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Thermodynamic properties of ZnSe under pressure and with variation in temperature |
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Chin. Phys. B
2017 Vol.26 (9): 93105-093105
[Abstract]
(497)
[HTML 0 KB]
[PDF 305 KB]
(268)
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83103 |
Shun-Ping Shi(史顺平), Chuan-Yu Zhang(张传瑜), Xiao-Feng Zhao(赵晓凤), Xia Li(李侠), Min Yan(闫珉), Gang Jiang(蒋刚) |
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Geometries, stabilities, and electronic properties analysis in InnNi(0, ±1) clusters: Molecular modeling and DFT calculations |
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Chin. Phys. B
2017 Vol.26 (8): 83103-083103
[Abstract]
(499)
[HTML 1 KB]
[PDF 3966 KB]
(282)
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86101 |
Yanshuang Kang(康艳霜), Yanmei Kang(康艳梅), Zongli Sun(孙宗利), Yushan Li(李玉山), Shanshan Tan(檀姗姗) |
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Density functional study on the pressure profile of the inhomogeneous fluid mixture |
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Chin. Phys. B
2017 Vol.26 (8): 86101-086101
[Abstract]
(581)
[HTML 1 KB]
[PDF 583 KB]
(231)
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79101 |
Jian Zhao(赵健), Man-Chao He(何满潮), Xiang-Xing Hu(胡祥星), Wei Gao(高炜) |
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Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface |
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Chin. Phys. B
2017 Vol.26 (7): 79101-079101
[Abstract]
(497)
[HTML 1 KB]
[PDF 1500 KB]
(198)
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73102 |
Lishu Zhang(张力舒), Yi Zhou(周毅), Xinyue Dai(代新月), Zhenyang Zhao(赵珍阳), Hui Li(李辉) |
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Electronic transport properties of lead nanowires |
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Chin. Phys. B
2017 Vol.26 (7): 73102-073102
[Abstract]
(653)
[HTML 1 KB]
[PDF 1375 KB]
(307)
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66401 |
Kulwinder Kaur, Ranjan Kumar |
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Unraveling the effect of uniaxial strain on thermoelectric properties of Mg2Si: A density functional theory study |
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Chin. Phys. B
2017 Vol.26 (6): 66401-066401
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[PDF 520 KB]
(284)
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65101 |
Feiyun Long(龙飞沄), Haitao Liu(刘海涛), Dafang Li(李大芳), Jun Yan(颜君) |
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Equation of state for warm dense lithium: A first principles investigation |
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Chin. Phys. B
2017 Vol.26 (6): 65101-065101
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(308)
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57102 |
Bao-Ji Wang(王宝基), Xiao-Hua Li(李晓华), Li-Wei Zhang(张利伟), Guo-Dong Wang(王国东), San-Huang Ke(柯三黄) |
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Strain engineering of electronic and magnetic properties of Ga2S2 nanoribbons |
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Chin. Phys. B
2017 Vol.26 (5): 57102-057102
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(352)
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37103 |
M A Hadi, M S Ali, S H Naqib, A K M A Islam |
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New ternary superconducting compound LaRu2As2: Physical properties from density functional theory calculations |
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Chin. Phys. B
2017 Vol.26 (3): 37103-037103
[Abstract]
(485)
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[PDF 794 KB]
(415)
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37102 |
Ya-Hui Liu(刘亚会), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶) |
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Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations |
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Chin. Phys. B
2017 Vol.26 (3): 37102-037102
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(523)
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17303 |
I Hattabi, A Abdiche, F Soyalp, R Moussa, R Riane, K Hadji, S Bin-Omran, R Khenata |
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First-principles study of structural, electronic, and optical properties of cubic InAsxNyP1-x-y triangular quaternary alloys |
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Chin. Phys. B
2017 Vol.26 (1): 17303-017303
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(751)
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27503 |
Q Mahmood, M Hassan, M A Faridi |
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Study of magnetic and optical properties of Zn1-xTMxTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach |
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Chin. Phys. B
2017 Vol.26 (2): 27503-027503
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(742)
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[PDF 2647 KB]
(704)
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27302 |
Xiu-Ying Liu(刘秀英), Jing-Xin Yu(于景新), Xiao-Dong Li(李晓东), Gui-Cheng Liu(刘桂成), Xiao-Feng Li(李晓凤), Joong-Kee Lee |
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Effect of metal catalyst on the mechanism of hydrogen spillover in three-dimensional covalent-organic frameworks |
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Chin. Phys. B
2017 Vol.26 (2): 27302-027302
[Abstract]
(569)
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[PDF 2843 KB]
(744)
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127101 |
Zong-Yan Zhao(赵宗彦), Wen Yang(杨雯), Pei-Zhi Yang(杨培志) |
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Electronic structure of O-doped SiGe calculated by DFT+U method |
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Chin. Phys. B
2016 Vol.25 (12): 127101-127101
[Abstract]
(559)
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[PDF 89191 KB]
(279)
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126103 |
Jian-Bing Gu(顾建兵), Chen-Ju Wang(王臣菊), Wang-Xi Zhang(张旺玺), Bin Sun(孙斌), Guo-Qun Liu(刘国群), Dan-Dan Liu(刘丹丹), Xiang-Dong Yang(杨向东) |
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High-pressure structure and elastic properties of tantalum single crystal: First principles investigation |
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Chin. Phys. B
2016 Vol.25 (12): 126103-126103
[Abstract]
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117401 |
Muhammad Raza ur rehman Hashmi, Muhammad Zafar, M Shakil, Atif Sattar, Shabbir Ahmed, S A Ahmad |
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First-principles calculation of the structural,electronic,and magnetic properties of cubic perovskite RbXF3(X=Mn,V,Co,Fe) |
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Chin. Phys. B
2016 Vol.25 (11): 117401-117401
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(679)
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107402 |
M Atif Sattar, Muhammad Rashid, M Raza Hashmi, S A Ahmad, Muhammad Imran, Fayyaz Hussain |
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Theoretical investigations of half-metallic ferromagnetism in new Half—Heusler YCrSb and YMnSb alloys using first-principle calculations |
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Chin. Phys. B
2016 Vol.25 (10): 107402-107402
[Abstract]
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[PDF 3420 KB]
(399)
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107103 |
M A Hadi, M S Ali |
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New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles |
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Chin. Phys. B
2016 Vol.25 (10): 107103-107103
[Abstract]
(525)
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[PDF 7476 KB]
(457)
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107101 |
Bao-Ji Wang(王宝基), Xiao-Hua Li(李晓华), Li-Wei Zhang(张利伟), Guo-Dong Wang(王国东), San-Hang Ke(柯三黄) |
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Electronic structures and edge effects of Ga2S2 nanoribbons |
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Chin. Phys. B
2016 Vol.25 (10): 107101-107101
[Abstract]
(532)
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[PDF 12975 KB]
(303)
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93102 |
A Kheyri, Z Nourbakhsh |
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First principle calculations of thermodynamic properties of pure graphene sheet and graphene sheets with Si, Ge, Fe, and Co impurities |
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Chin. Phys. B
2016 Vol.25 (9): 93102-093102
[Abstract]
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[PDF 1541 KB]
(489)
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76104 |
M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal |
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Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study |
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Chin. Phys. B
2016 Vol.25 (7): 76104-076104
[Abstract]
(701)
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[PDF 764 KB]
(1056)
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77304 |
Fangyuan Wang(王方原), Guiqin Li(李桂琴) |
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Spin resonance transport properties of a single Au atom in S-Au-S junction and Au-Au-Au junction |
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Chin. Phys. B
2016 Vol.25 (7): 77304-077304
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(429)
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67105 |
S M Khidzir, M F M Halid, W A T Wan Abdullah |
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Compton profiles of NiO and TiO2 obtained from first principles GWA spectral function |
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Chin. Phys. B
2016 Vol.25 (6): 67105-067105
[Abstract]
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[PDF 8857 KB]
(312)
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67101 |
Sandeep, D P Rai, A Shankar, M P Ghimire, Anup Pradhan Sakhya, T P Sinha, R Khenata, S Bin Omran, R K Thapa |
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Band-gap engineering of La1-xNdxAlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study |
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Chin. Phys. B
2016 Vol.25 (6): 67101-067101
[Abstract]
(760)
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[PDF 23943 KB]
(414)
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57501 |
Xu-Hui Zhu(朱旭辉), Xiang-Rong Chen(陈向荣), Bang-Gui Liu(刘邦贵) |
| |
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First-principles investigation of electronic structure, effective carrier masses, and optical properties of ferromagnetic semiconductor CdCr2S4 |
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Chin. Phys. B
2016 Vol.25 (5): 57501-057501
[Abstract]
(528)
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[PDF 451 KB]
(328)
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56401 |
Kulwinder Kaur, Ranjan Kumar |
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Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study |
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Chin. Phys. B
2016 Vol.25 (5): 56401-056401
[Abstract]
(557)
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[PDF 328 KB]
(535)
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37101 |
Zahra Nourbakhsh, Aminollah Vaez |
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Electronic properties and topological phases of ThXY (X=Pb, Au, Pt and Y= Sb, Bi, Sn) compounds |
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Chin. Phys. B
2016 Vol.25 (3): 37101-037101
[Abstract]
(660)
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[PDF 1046 KB]
(365)
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37102 |
Wen-Liu Zhou(周文流), Zong-Yan Zhao(赵宗彦) |
| |
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Electronic structures of efficient MBiO3 (M = Li, Na, K, Ag) photocatalyst |
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Chin. Phys. B
2016 Vol.25 (3): 37102-037102
[Abstract]
(613)
[HTML 0 KB]
[PDF 1939 KB]
(678)
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37305 |
Xiao-Jiao San(伞晓娇), Bai Han(韩柏), Jing-Geng Zhao(赵景庚) |
| |
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Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene |
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Chin. Phys. B
2016 Vol.25 (3): 37305-037305
[Abstract]
(770)
[HTML 1 KB]
[PDF 551 KB]
(413)
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37302 |
Peng Zhang(张鹏), Jing Wang(王静), Xiang-Mei Duan(段香梅) |
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Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling |
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Chin. Phys. B
2016 Vol.25 (3): 37302-037302
[Abstract]
(665)
[HTML 1 KB]
[PDF 1744 KB]
(586)
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37104 |
Kaibiao Zhang(张开彪), Hong Zhang(张红), Xinlu Cheng(程新路) |
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Tunable localized surface plasmon resonances in one-dimensional h-BN/graphene/h-BN quantum-well structure |
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Chin. Phys. B
2016 Vol.25 (3): 37104-037104
[Abstract]
(615)
[HTML 1 KB]
[PDF 965 KB]
(431)
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26402 |
Kulwinder Kaur, Ranjan Kumar |
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First principle investigation of the electronic and thermoelectric properties of Mg2C |
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Chin. Phys. B
2016 Vol.25 (2): 26402-026402
[Abstract]
(632)
[HTML 1 KB]
[PDF 283 KB]
(407)
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18208 |
Shi-Gang Ling(凌仕刚), Jian Gao(高健), Rui-Juan Xiao(肖睿娟), Li-Quan Chen(陈立泉) |
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High-throughput theoretical design of lithium battery materials |
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Chin. Phys. B
2016 Vol.25 (1): 18208-018208
[Abstract]
(771)
[HTML 1 KB]
[PDF 2487 KB]
(956)
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17101 |
Yan-Hua Guo(郭艳华), Jue-Xian Cao(曹觉先), Bo Xu(徐波) |
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Characteristics of Li diffusion on silicene and zigzag nanoribbon |
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Chin. Phys. B
2016 Vol.25 (1): 17101-017101
[Abstract]
(598)
[HTML 1 KB]
[PDF 336 KB]
(621)
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18705 |
Yu Qiao(乔瑜) and Ben-Zhuo Lu(卢本卓) |
| |
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Improvements in continuum modeling for biomolecular systems |
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Chin. Phys. B
2016 Vol.25 (1): 18705-018705
[Abstract]
(737)
[HTML 1 KB]
[PDF 736 KB]
(516)
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107101 |
Zhang Wei (张伟), Chen Qing-Yun (陈青云), Zeng Zhao-Yi (曾召益), Cai Ling-Cang (蔡灵仓) |
| |
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Structural, elastic, and electronic properties of sodium atoms encapsulated type-I silicon-clathrate compound under high pressure |
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Chin. Phys. B
2015 Vol.24 (10): 107101-107101
[Abstract]
(628)
[HTML 1 KB]
[PDF 1081 KB]
(697)
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86806 |
Xiao Hong-Jun (肖红君), Zhang Li-Zhi (张礼智), Du Shi-Xuan (杜世萱), Gao Hong-Jun (高鸿钧) |
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Domain boundaries in silicene: Density functional theory calculations on electronic properties |
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Chin. Phys. B
2015 Vol.24 (8): 86806-086806
[Abstract]
(510)
[HTML 1 KB]
[PDF 1608 KB]
(892)
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97102 |
H. A. Rahnamaye Aliabad |
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Investigation of optoelectronic properties of pure and Co substituted α-Al2O3 by Hubbard and modified Becke-Johnson exchange potentials |
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Chin. Phys. B
2015 Vol.24 (9): 97102-097102
[Abstract]
(575)
[HTML 1 KB]
[PDF 956 KB]
(544)
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97302 |
K. M. Tsysar, S. V. Kolesnikov, A. M. Saletsky |
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Magnetization dynamics of mixed Co-Au chains on Cu(110) substrate: Combined ab initio and kinetic Monte Carlo study |
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Chin. Phys. B
2015 Vol.24 (9): 97302-097302
[Abstract]
(659)
[HTML 1 KB]
[PDF 834 KB]
(382)
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76106 |
Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary, K. Mahmood |
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Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor |
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Chin. Phys. B
2015 Vol.24 (7): 76106-076106
[Abstract]
(590)
[HTML 1 KB]
[PDF 553 KB]
(600)
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73301 |
Zhang Han (张寒), Zhang Zhao-Hui (张朝晖), Zhao Xiao-Yan (赵小燕), Zhang Tian-Yao (张天尧), Yan Fang (燕芳), Shen Jiang (申江) |
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Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation |
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Chin. Phys. B
2015 Vol.24 (7): 73301-073301
[Abstract]
(673)
[HTML 1 KB]
[PDF 779 KB]
(496)
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76104 |
Zhang Wen-Xing (张文星), Liu Yun-Xiao (刘云霄), Tian Hua (田华), Xu Jun-Wei (许军伟), Feng Lin (冯琳) |
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Electric field effect in ultrathin zigzag graphene nanoribbons |
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Chin. Phys. B
2015 Vol.24 (7): 76104-076104
[Abstract]
(582)
[HTML 1 KB]
[PDF 587 KB]
(479)
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67307 |
Yu Jing-Xin (于景新), Hou Zhi-Wei (侯志伟), Liu Xiu-Ying (刘秀英) |
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Stability of conductance oscillations in carbon atomic chains |
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Chin. Phys. B
2015 Vol.24 (6): 67307-067307
[Abstract]
(511)
[HTML 1 KB]
[PDF 415 KB]
(305)
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67101 |
Zhang Jian-Fei (张健飞), Zhang Meng (张孟), Zhao Yan-Wei (赵艳伟), Zhang Hong-Yu (张红雨), Zhao Li-Na (赵丽娜), Luo You-Hua (罗有华) |
| |
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Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study |
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Chin. Phys. B
2015 Vol.24 (6): 67101-067101
[Abstract]
(502)
[HTML 1 KB]
[PDF 855 KB]
(333)
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17501 |
Lu Chun-Lin (卢春林), Zhang Lin (张林), Zhang Yun-Wang (张云望), Liu Shen-Ye (刘慎业), Mei Yang (梅杨) |
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Electronic, optical properties, surface energies and work functions of Ag8SnS6: First-principles method |
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Chin. Phys. B
2015 Vol.24 (1): 17501-017501
[Abstract]
(748)
[HTML 0 KB]
[PDF 1143 KB]
(593)
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18101 |
Zhuang Chun-Qiang (庄春强), Liu Lei |
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Fluctuations of electrical and mechanical properties of diamond induced by interstitial hydrogen |
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Chin. Phys. B
2015 Vol.24 (1): 18101-018101
[Abstract]
(533)
[HTML 0 KB]
[PDF 1322 KB]
(427)
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117202 |
Feng Song-Ke (冯松科), Li Shuang-Ming (李双明), Fu Heng-Zhi (傅恒志) |
| |
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Probing the thermoelectric transport properties of n-type Bi2Te3 close to the limit of constitutional undercooling |
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Chin. Phys. B
2014 Vol.23 (11): 117202-117202
[Abstract]
(534)
[HTML 1 KB]
[PDF 2100 KB]
(748)
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127102 |
Zhou Shu-Lan (周树兰), Zhao Xian (赵显), Jiang Xiang-Ping (江向平), Han Xiao-Dong (韩晓东) |
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The electronic structures, Born effective charge tensors, and phonon properties of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5NbO3: A first-principles comparative study |
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Chin. Phys. B
2014 Vol.23 (12): 127102-127102
[Abstract]
(788)
[HTML 1 KB]
[PDF 1295 KB]
(637)
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126401 |
Sun Zong-Li (孙宗利), Kang Yan-Shuang (康艳霜), Kang Yan-Mei (康艳梅), Song Jian-Min (宋建民) |
| |
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Species separation of binary colloidal mixtures in the multi-Gauss potential: Effect of depletion |
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Chin. Phys. B
2014 Vol.23 (12): 126401-126401
[Abstract]
(438)
[HTML 1 KB]
[PDF 593 KB]
(286)
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127101 |
Miao Nan-Xi (苗楠茜), Pu Chun-Ying (濮春英), He Chao-Zheng (何朝政), Zhang Fei-Wu (张飞武), Lu Cheng (卢成), Lu Zhi-Wen (卢志文), Zhou Da-Wei (周大伟) |
| |
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Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles |
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Chin. Phys. B
2014 Vol.23 (12): 127101-127101
[Abstract]
(535)
[HTML 1 KB]
[PDF 371 KB]
(784)
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106108 |
Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary |
| |
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First-principles calculations of structural, electronic, and thermodynamic properties of ZnO1-xSx alloys |
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Chin. Phys. B
2014 Vol.23 (10): 106108-106108
[Abstract]
(607)
[HTML 1 KB]
[PDF 385 KB]
(589)
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76105 |
Jia Yong-Fei (贾永飞), Shu Xiao-Lin (舒小林), Xie Yong (谢勇), Chen Zi-Yu (陈子瑜) |
| |
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Physical properties of FePt nanocomposite doped with Ag atoms：First-principles study |
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Chin. Phys. B
2014 Vol.23 (7): 76105-076105
[Abstract]
(532)
[HTML 1 KB]
[PDF 375 KB]
(480)
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77103 |
Xu Run (徐闰), Xu Hai-Tao (徐海涛), Tang Min-Yan (汤敏燕), Wang Lin-Jun (王林军) |
| |
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Hybrid density functional studies of cadmium vacancy in CdTe |
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Chin. Phys. B
2014 Vol.23 (7): 77103-077103
[Abstract]
(608)
[HTML 1 KB]
[PDF 274 KB]
(412)
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77102 |
Wu Jian-Bang (吴建邦), Cheng Xin-Lu (程新路), Zhang Hong (张红), Xiong Zheng-Wei (熊政伟) |
| |
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First-principles study of structural, electronic and optical properties of ZnF2 |
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Chin. Phys. B
2014 Vol.23 (7): 77102-077102
[Abstract]
(558)
[HTML 1 KB]
[PDF 1280 KB]
(808)
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66201 |
Tayebeh Movlarooy |
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Polythiophene encapsulated inside (13, 0) CNT：A nano-hybrid system |
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Chin. Phys. B
2014 Vol.23 (6): 66201-066201
[Abstract]
(568)
[HTML 1 KB]
[PDF 3044 KB]
(534)
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63103 |
Zeng Hui (曾晖), Zhao Jun (赵俊) |
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Theoretical studies on a series of nitroaliphatic energetic compounds |
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Chin. Phys. B
2014 Vol.23 (6): 63103-063103
[Abstract]
(511)
[HTML 1 KB]
[PDF 241 KB]
(354)
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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]
(562)
[HTML 1 KB]
[PDF 1108 KB]
(1143)
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47103 |
Li Kun (李坤), Yang Wen (杨雯), Wei Ji-Lin (魏计林), Du Shi-Wen (杜诗文), Li Yong-Tang (李永堂) |
| |
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Modeling of metal-oxide semiconductor：Analytical bond-order potential for cupric oxide |
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Chin. Phys. B
2014 Vol.23 (4): 47103-047103
[Abstract]
(501)
[HTML 1 KB]
[PDF 256 KB]
(618)
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46201 |
Li Zhen-Li (李贞丽), Cheng Xin-Lu (程新路) |
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Mechanical and thermodynamic properties of cubic YH2 under high pressure：Prediction from first-principles study |
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Chin. Phys. B
2014 Vol.23 (4): 46201-046201
[Abstract]
(607)
[HTML 1 KB]
[PDF 349 KB]
(429)
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37104 |
Li Zhen-Li (李贞丽), An Xin-You (安辛友), Cheng Xin-Lu (程新路), Wang Xue-Min (王雪敏), Zhang Hong (张红), Peng Li-Ping (彭丽萍), Wu Wei-Dong (吴卫东) |
| |
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First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF3 |
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Chin. Phys. B
2014 Vol.23 (3): 37104-037104
[Abstract]
(527)
[HTML 1 KB]
[PDF 481 KB]
(1235)
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34208 |
Huang Lu (黄璐), Jin Jing (金晶), Shi Wei-Min (史伟民), Yuan Zhi-Jun (袁志军), Yang Wei-Guang (杨伟光), Cao Ze-Chun (曹泽淳), Wang Lin-Jun (王林军), Zhou Jun (周军), Lou Qi-Hong (楼祺洪) |
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UV–visible spectral characterization and density functional theory simulation analysis on laser-induced crystallization of amorphous silicon thin films |
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Chin. Phys. B
2014 Vol.23 (3): 34208-034208
[Abstract]
(558)
[HTML 1 KB]
[PDF 624 KB]
(414)
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33101 |
Ruan Wen (阮文), Xie An-Dong (谢安东), Wu Dong-Lan (伍冬兰), Luo Wen-Lang (罗文浪), Yu Xiao-Guang (余晓光) |
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The geometry structures and electronic properties of LimBn (m+n=12) clusters |
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Chin. Phys. B
2014 Vol.23 (3): 33101-033101
[Abstract]
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[HTML 1 KB]
[PDF 702 KB]
(471)
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23102 |
Ruan Wen (阮文), Wu Dong-Lan (伍冬兰), Luo Wen-Lang (罗文浪), Yu Xiao-Guang (余晓光), Xie An-Dong (谢安东) |
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Na decorated B6 cluster and its hydrogen storage properties |
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Chin. Phys. B
2014 Vol.23 (2): 23102-023102
[Abstract]
(584)
[HTML 1 KB]
[PDF 845 KB]
(840)
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27305 |
Li Wei (李伟), Wei Shi-Hao (韦世豪), Duan Xiang-Mei (段香梅) |
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A strategy of enhancing the photoactivity of TiO2 containing nonmetal and transition metal dopants |
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Chin. Phys. B
2014 Vol.23 (2): 27305-027305
[Abstract]
(577)
[HTML 1 KB]
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26103 |
Zhang Peng (张鹏), Liu Yang (刘扬), Yu Hui (于惠), Han Sheng-Hao (韩圣浩), Lü Ying-Bo (吕英波), Lü Mao-Shui (吕茂水), Cong Wei-Yan (丛伟艳) |
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New observations on hydrogen bonding in ice by density functional theory simulations |
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Chin. Phys. B
2014 Vol.23 (2): 26103-026103
[Abstract]
(479)
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[PDF 511 KB]
(561)
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17304 |
Muhammad Rashid, Fayyaz Hussain, Muhammad Imran, S. A. Ahmad, N. A. Noor |
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Ab initio study of structural, electronic and optical properties of ternary CdO1-xSex alloys using special quasi-random structures |
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Chin. Phys. B
2014 Vol.23 (1): 17304-017304
[Abstract]
(577)
[HTML 1 KB]
[PDF 3487 KB]
(637)
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13103 |
Zhang Jian-Ting (张建婷), Li Jing (李晶), Sheng Yong (盛勇) |
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Density functional theory study of Mg2Nin (n=1–8) clusters |
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Chin. Phys. B
2014 Vol.23 (1): 13103-013103
[Abstract]
(565)
[HTML 1 KB]
[PDF 3342 KB]
(618)
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126802 |
Zhang Cai-Li (张彩丽), Han Pei-De (韩培德), Wang Xiao-Hong (王小宏), Zhang Zhu-Xia (张竹霞), Wang Li-Ping (王丽平), Xu Hui-Xia (许慧侠) |
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Tensile properties of phase interfaces in Mg–Li alloy：A first principles study |
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Chin. Phys. B
2013 Vol.22 (12): 126802-126802
[Abstract]
(592)
[HTML 1 KB]
[PDF 349 KB]
(565)
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123102 |
Zhang Xiu-Rong (张秀荣), Zhang Fu-Xing (张福星), Chen Chen (陈晨), Yuan Ai-Hua (袁爱华) |
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Structure and magnetic properties of Osn (n=11～22) clusters |
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Chin. Phys. B
2013 Vol.22 (12): 123102-123102
[Abstract]
(576)
[HTML 1 KB]
[PDF 1518 KB]
(458)
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103103 |
Liu Dan-Dan (刘丹丹), Zhang Hong (张红) |
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Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C60 under femtosecond laser pulses |
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Chin. Phys. B
2013 Vol.22 (10): 103103-103103
[Abstract]
(521)
[HTML 1 KB]
[PDF 2349 KB]
(1010)
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87301 |
Muhammad Rashid, Fayyaz Hussain, Muhammad Imran, S A Ahmad, N A Noor M U Sohaib, S M Alay-e-Abbas |
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Structural, electronic, and optical properties of ZnO1-xSex alloys using first-principles calculations |
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Chin. Phys. B
2013 Vol.22 (8): 87301-087301
[Abstract]
(548)
[HTML 1 KB]
[PDF 488 KB]
(1100)
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83301 |
Chen Yuan-Zheng (陈元正), Li Shuo (李硕), Zhou Mi (周密), Li Zuo-Wei (里佐威), Sun Cheng-Lin (孙成林) |
| |
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A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory (DFT) calculations |
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Chin. Phys. B
2013 Vol.22 (8): 83301-083301
[Abstract]
(577)
[HTML 1 KB]
[PDF 1048 KB]
(410)
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67101 |
Pan Hong-Zhe (潘洪哲), Wang Yong-Long (王永龙), He Kai-Hua (何开华), Wei Ming-Zhen (魏明真), Ouyang Yu (欧阳雨), Chen Li (陈丽) |
| |
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First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes |
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Chin. Phys. B
2013 Vol.22 (6): 67101-067101
[Abstract]
(610)
[HTML 1 KB]
[PDF 952 KB]
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63101 |
R.A. Rehman, Cai Yi-Liang (蔡亦良), Zhang Han-Jie (张寒洁), Wu Ke (吴珂), Dou Wei-Dong (窦卫东), Li Hai-Yang (李海洋), He Pi-Mo (何丕模), Bao Shi-Ning (鲍世宁) |
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Differences in adsorption of FePc on coinage metal surfaces |
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Chin. Phys. B
2013 Vol.22 (6): 63101-063101
[Abstract]
(674)
[HTML 1 KB]
[PDF 868 KB]
(593)
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37103 |
Ao Bing-Yun (敖冰云), Shi Peng (史鹏), Guo Yong (郭咏), Gao Tao (高涛) |
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Abnormal lattice contraction of plutonium hydrides studied by first-principles calculations |
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Chin. Phys. B
2013 Vol.22 (3): 37103-037103
[Abstract]
(592)
[HTML 0 KB]
[PDF 1086 KB]
(725)
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37102 |
Ma Shi-Jia (马世甲), Lu Peng-Fei (芦鹏飞), Yu Zhong-Yuan (俞重远), Zhao Long (赵龙), Li Qiong-Yao (李琼瑶), Wu Cheng-Jie (武成洁), Ding Lu (丁路) |
| |
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Ferromagnetism in ZnO with (Mn,Li) codoping |
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Chin. Phys. B
2013 Vol.22 (3): 37102-037102
[Abstract]
(694)
[HTML 0 KB]
[PDF 390 KB]
(617)
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23104 |
Chen Dong (陈东), Yu Ben-Hai (余本海) |
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Pressure-induced phase transition in silicon nitride material |
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Chin. Phys. B
2013 Vol.22 (2): 23104-023104
[Abstract]
(639)
[HTML 1 KB]
[PDF 356 KB]
(1478)
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27503 |
Zhang Fu-Chun (张富春), Dong Jun-Tang (董军堂), Zhang Wei-Hu (张威虎), Zhang Zhi-Yong (张志勇 ) |
| |
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Ferromagnetism of V-doped ZnO nanowires |
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Chin. Phys. B
2013 Vol.22 (2): 27503-027503
[Abstract]
(690)
[HTML 1 KB]
[PDF 800 KB]
(646)
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23301 |
Zeng Hui (曾晖), Zhao Jun (赵俊), Xiao Xun (肖循) |
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Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids |
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Chin. Phys. B
2013 Vol.22 (2): 23301-023301
[Abstract]
(682)
[HTML 1 KB]
[PDF 189 KB]
(3516)
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17101 |
Niu Li (牛丽), Wang Xuan-Zhang (王选章), Zhu Jia-Qi (朱嘉琦), Gao Wei (高巍) |
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First-principles studies of the vibrational properties of amorphous carbon nitrides |
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Chin. Phys. B
2013 Vol.22 (1): 17101-017101
[Abstract]
(885)
[HTML 0 KB]
[PDF 725 KB]
(1260)
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17702 |
Liu Shi-Yu (刘士余), Shao Qing-Sheng (邵庆生), Yu Da-Shu (余大书), Lü Yue-Kai (吕跃凯), Li De-Jun (李德军), Li Yong (李雍), Cao Mao-Sheng (曹茂盛) |
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First-principles study on the geometric and electronic structures andphase transition of PbZr1-xTixO3 solid solutions |
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Chin. Phys. B
2013 Vol.22 (1): 17702-017702
[Abstract]
(865)
[HTML 0 KB]
[PDF 398 KB]
(1016)
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127103 |
Ren Da-Hua (任达华), Cheng Xin-Lu (程新路) |
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First-principles calculations on the elastic and thermodynamic properties of NbN |
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Chin. Phys. B
2012 Vol.21 (12): 127103-127103
[Abstract]
(1025)
[HTML 1 KB]
[PDF 253 KB]
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123601 |
Liu Li-Ren (刘立仁), Zhu Heng-Jiang (祝恒江), Liu Zhi-Feng (刘志锋), Wu Peng (吴鹏) |
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Structures, stabilities, and electronic properties of GaAs tubelike clusters and single-walled GaAs nanotubes |
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Chin. Phys. B
2012 Vol.21 (12): 123601-123601
[Abstract]
(1312)
[HTML 1 KB]
[PDF 906 KB]
(1195)
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117101 |
Tang Chun-Mei (唐春梅), Chen Sheng-Wei (陈声伟), Zhu Wei-Hua (朱卫华), Tao Cheng-Jun (陶成君), Zhang Ai-Mei (张爱梅), Gong Jiang-Feng (巩江峰), Zou Hua (邹华), Liu Ming-Yi (刘明熠), Zhu Feng (朱峰 ) |
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Density functional calculations on 13-atom Pd12M (M=Sc-Ni) bimetallic clusters |
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Chin. Phys. B
2012 Vol.21 (11): 117101-117101
[Abstract]
(1169)
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[PDF 3459 KB]
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107101 |
Chen Gang (陈刚), Gao Shang-Peng (高尚鹏) |
| |
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Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory |
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Chin. Phys. B
2012 Vol.21 (10): 107101-107101
[Abstract]
(1072)
[HTML 1 KB]
[PDF 3695 KB]
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97103 |
Zhao Long (赵龙), Lu Peng-Fei (芦鹏飞), Yu Zhong-Yuan (俞重远), Ma Shi-Jia (马世甲), Ding Lu (丁路), Liu Jian-Tao (刘建涛) |
| |
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The electronic and magnetic properties of (Mn,C)-codoped ZnO diluted magnetic semiconductor |
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Chin. Phys. B
2012 Vol.21 (9): 97103-097103
[Abstract]
(1219)
[HTML 1 KB]
[PDF 3370 KB]
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97101 |
Bakhtiar Ul Haq, A. Afaq, R. Ahmed, S. Naseem |
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Structural, electronic, and magnetic properties of Co-doped ZnO |
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Chin. Phys. B
2012 Vol.21 (9): 97101-097101
[Abstract]
(1209)
[HTML 1 KB]
[PDF 7295 KB]
(949)
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83601 |
Sun Hao-Ran (孙浩然), Kuang Xiao-Yu (邝小渝), Li Yan-Fang (李艳芳), Shao Peng (邵鹏), Zhao Ya-Ru (赵亚儒 ) |
| |
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A density functional theory study on size-dependent structures, stabilities, and electronic properties of the bimetallic MnAgm (M=Na, Li; n+m ≤ 7) clusters |
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Chin. Phys. B
2012 Vol.21 (8): 83601-083601
[Abstract]
(1157)
[HTML 1 KB]
[PDF 1985 KB]
(669)
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77102 |
Wang Jun-Fei(王俊斐), Chen Wen-Zhou(陈文周), Jiang Zhen-Yi(姜振益), Zhang Xiao-Dong(张小东), and Si Liang(司良) |
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Structural, elastic, phonon, and electronic properties of MnPd alloy |
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Chin. Phys. B
2012 Vol.21 (7): 77102-077102
[Abstract]
(1376)
[HTML 1 KB]
[PDF 204 KB]
(904)
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67301 |
Wang Tao(汪涛), Guo Qing(郭清), Liu Yan(刘艳), and Sheng Kuang(盛况) |
| |
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A comparative investigation of an AB- and AA-stacked bilayer graphene sheet under an applied electric field: A density functional theory study |
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Chin. Phys. B
2012 Vol.21 (6): 67301-067301
[Abstract]
(1621)
[HTML 1 KB]
[PDF 121 KB]
(2129)
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66103 |
Sun Zong-Li(孙宗利), Kang Yan-Shuang(康艳霜), Kang Yan-Mei(康艳梅), Liu Zhi-Cheng(刘志成), and Ma Heng-Xin(马恒心) |
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Density functional study of the pressure tensor for inhomogeneous Lennard–Jones fluids |
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Chin. Phys. B
2012 Vol.21 (6): 66103-066103
[Abstract]
(1459)
[HTML 1 KB]
[PDF 206 KB]
(742)
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57901 |
Jin Lei(靳磊), Fu Hong-Gang(付宏刚), Xie Ying(谢颖), and Yu Hai-Tao(于海涛) |
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Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation |
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Chin. Phys. B
2012 Vol.21 (5): 57901-057901
[Abstract]
(1434)
[HTML 1 KB]
[PDF 4413 KB]
(680)
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57102 |
Zhai Hong-Cun(翟红村), Li Xiao-Feng(李晓凤), Du Jun-Yi(杜军毅), and Ji Guang-Fu(姬广富) |
| |
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First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure |
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Chin. Phys. B
2012 Vol.21 (5): 57102-057102
[Abstract]
(1409)
[HTML 1 KB]
[PDF 178 KB]
(818)
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56102 |
Zhang Meng(张孟), Feng Xiao-Juan(冯晓娟), Zhao Li-Xia(赵丽霞), Zhang Hong-Yu(张红雨), and Luo You-Hua(罗有华) |
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High stability of the goldalloy fullerenes:A density functional theory investigation of M12@Au20 (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters |
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Chin. Phys. B
2012 Vol.21 (5): 56102-056102
[Abstract]
(1431)
[HTML 1 KB]
[PDF 985 KB]
(814)
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36102 |
Hacini K, Meradji H, Ghemid S, and El Haj Hassan F |
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Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn1-xBexSySe1-y |
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Chin. Phys. B
2012 Vol.21 (3): 36102-036102
[Abstract]
(843)
[HTML 1 KB]
[PDF 390 KB]
(1016)
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33101 |
Li Jing(李晶), Liu Xiao-Yong(刘小勇), Zhu Zheng-He(朱正和), and Sheng Yong(盛勇) |
| |
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Density functional theory study of MgnNi2 (n=1–6) clusters |
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Chin. Phys. B
2012 Vol.21 (3): 33101-033101
[Abstract]
(1056)
[HTML 1 KB]
[PDF 182 KB]
(708)
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47505 |
Lu Zhan-Sheng(路战胜), Ma Dong-Wei(马东伟), Zhang Jing(张静), Xu Guo-Liang(徐国亮), and Yang Zong-Xian(杨宗献) |
| |
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First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states |
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Chin. Phys. B
2012 Vol.21 (4): 47505-047505
[Abstract]
(1379)
[HTML 1 KB]
[PDF 347 KB]
(957)
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47201 |
Zhang Jie(张洁), Liang Er-Jun(梁二军), Sun Qiang(孙强), and Jia Yu(贾瑜) |
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Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO3: a density functional theory study |
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Chin. Phys. B
2012 Vol.21 (4): 47201-047201
[Abstract]
(1122)
[HTML 1 KB]
[PDF 780 KB]
(1434)
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43102 |
Gu Jian-Bing(顾建兵), Yang Xiang-Dong(杨向东), Wang Huai-Qian(王怀谦), and Li Hui-Fang(李慧芳) |
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Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9) |
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Chin. Phys. B
2012 Vol.21 (4): 43102-043102
[Abstract]
(1231)
[HTML 1 KB]
[PDF 306 KB]
(944)
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27104 |
Tang Pei-Zhe(汤沛哲), Liu Hai-Tao(刘海涛), Zhu Jie(朱洁), Wang Shan-Ying(王山鹰), and Duan Wen-Hui(段文晖) |
| |
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Role of Ga-doping in iron–gallium alloy clusters |
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Chin. Phys. B
2012 Vol.21 (2): 27104-027104
[Abstract]
(1150)
[HTML 1 KB]
[PDF 1973 KB]
(887)
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27103 |
Chen Zhong-Jun(陈中钧) and Chen Tai-Hong(陈太红) |
| |
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First-principles calculation of structural and electronic properties of pyrochlore Lu2Sn2O7 |
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Chin. Phys. B
2012 Vol.21 (2): 27103-027103
[Abstract]
(937)
[HTML 1 KB]
[PDF 227 KB]
(780)
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23101 |
Hu Ming(胡明), Wang Wei-Dan(王巍丹), Zeng Peng(曾鹏), Zeng Jing(曾晶), and Qin Yu-Xiang(秦玉香) |
| |
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Density functional theory study of the interaction of H2 with pure and Ti-doped WO3 (002) surfaces |
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Chin. Phys. B
2012 Vol.21 (2): 23101-023101
[Abstract]
(1103)
[HTML 1 KB]
[PDF 1109 KB]
(971)
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17102 |
Sheng Chun-Qi(盛春荠), Wang Peng(王鹏), Shen Ying(沈影), Li Yan-Jun(李艳君), Zhang Wen-Hua(张文华), Xu Fa-Qiang(徐法强), Zhu Jun-Fa(朱俊发), Lai Guo-Qiao(来国桥), and Li Hong-Nian(李宏年) |
| |
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Electronic structure of PCBM |
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Chin. Phys. B
2012 Vol.21 (1): 17102-017102
[Abstract]
(1500)
[HTML 1 KB]
[PDF 984 KB]
(1551)
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97105 |
Liu Dan-Dan(刘丹丹) and Zhang Hong(张红) |
| |
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A time-dependent density functional theory investigation of plasmon resonances of linear Au atomic chains |
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Chin. Phys. B
2011 Vol.20 (9): 97105-097105
[Abstract]
(1494)
[HTML 0 KB]
[PDF 330 KB]
(924)
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93101 |
Li Xiao-Feng(李晓凤), Zhai Hong-Cun(翟红村), Fu Hong-Zhi(付宏志),Liu Zhong-Li(刘中利), and Ji Guang-Fu(姬广富) |
| |
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Physical properties of hexagonal WN2 under pressure |
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Chin. Phys. B
2011 Vol.20 (9): 93101-093101
[Abstract]
(1404)
[HTML 0 KB]
[PDF 219 KB]
(958)
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82101 |
Hu Ming(胡明), Zhang Jie(张洁), Wang Wei-Dan(王巍丹), and Qin Yu-Xiang(秦玉香) |
| |
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Ab-initio density functional theory study of a WO3 NH3-sensing mechanism |
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Chin. Phys. B
2011 Vol.20 (8): 82101-082101
[Abstract]
(1403)
[HTML 1 KB]
[PDF 259 KB]
(1920)
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68101 |
Shi Guo-Sheng(石国升), Wang Zhi-Gang(王志刚), Zhao Ji-Jun(赵纪军), Hu Jun(胡钧), and Fang Hai-Ping(方海平) |
| |
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Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-$\pi$ interactions |
| |
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Chin. Phys. B
2011 Vol.20 (6): 68101-068101
[Abstract]
(1641)
[HTML 1 KB]
[PDF 3011 KB]
(22597)
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67101 |
Li Deng-Feng(李登峰), Li Bo-Lin(李柏林), Xiao Hai-Yan(肖海燕), and Dong Hui-Ning(董会宁) |
| |
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Electronic structure of twinned ZnS nanowires |
| |
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Chin. Phys. B
2011 Vol.20 (6): 67101-067101
[Abstract]
(1230)
[HTML 1 KB]
[PDF 2400 KB]
(1034)
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46103 |
Peng Hua(彭华), Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), Zhang Rui-Zhi(张睿智), Wang Hong-Chao(王洪超), and Sun Yi(孙毅) |
| |
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Theoretical investigation of the thermoelectric transport properties of BaSi2 |
| |
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Chin. Phys. B
2011 Vol.20 (4): 46103-046103
[Abstract]
(1302)
[HTML 1 KB]
[PDF 271 KB]
(2652)
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45101 |
Liu Chun-Mei(刘春梅), Ge Ni-Na(葛妮娜), Fu Zhi-Jian(付志坚), Cheng Yan(程艳), and Zhu Jun(朱俊) |
| |
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Structural and thermodynamic properties of OsN2 from first-principles calculations |
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Chin. Phys. B
2011 Vol.20 (4): 45101-045101
[Abstract]
(1432)
[HTML 1 KB]
[PDF 524 KB]
(817)
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43104 |
Ruan Wen(阮文), Xie An-Dong(谢安东), Yu Xiao-Guang(余晓光), and Wu Dong-Lan(伍冬兰) |
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Hydrogen storage capabilities of the most stable isomers of NanBm (m+n=6) clusters |
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Chin. Phys. B
2011 Vol.20 (4): 43104-043104
[Abstract]
(1467)
[HTML 1 KB]
[PDF 11551 KB]
(1854)
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43102 |
Xu Hong-Guang(许洪光), Wu Miao-Miao(吴苗苗), Zhang Zeng-Guang(张增光), Sun Qiang(孙强), and Zheng Wei-Jun(郑卫军) |
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Structural and bonding properties of ScSin- (n=2～6) clusters: photoelectron spectroscopy and density functional calculations |
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Chin. Phys. B
2011 Vol.20 (4): 43102-043102
[Abstract]
(1414)
[HTML 1 KB]
[PDF 1389 KB]
(1005)
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33101 |
Li Ting-Xin(李听昕), Wang Lin(王林), Wang Fei(王飞), Chen Jun(陈军), Jiang Zhen-Yi(姜振益), and Li Li-Sha(李莉莎) |
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Density functional theory study of neutral AlSn(n=2–9) clusters |
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Chin. Phys. B
2011 Vol.20 (3): 33101-033101
[Abstract]
(1462)
[HTML 1 KB]
[PDF 375 KB]
(859)
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126102 |
Li Dan (李丹), Zhang Xing-Hong (张幸红) |
| |
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Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4 |
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Chin. Phys. B
2011 Vol.20 (12): 126102-126102
[Abstract]
(1353)
[HTML 1 KB]
[PDF 281 KB]
(783)
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106201 |
Liu Li(刘丽), Wei Jian-Jun(韦建军), An Xin-You(安辛友), Wang Xue-Min(王雪敏), Liu Hui-Na(刘会娜), and Wu Wei-Dong(吴卫东) |
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Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory |
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Chin. Phys. B
2011 Vol.20 (10): 106201-106201
[Abstract]
(1323)
[HTML 1 KB]
[PDF 307 KB]
(971)
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103601 |
Zhang Xiu-Rong(张秀荣), Kang Zhang-Li(康张李), and Guo Wen-Lu(郭文录) |
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Electronic structure and infrared spectrum of a WnC0,± (n=1–6) cluster |
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Chin. Phys. B
2011 Vol.20 (10): 103601-103601
[Abstract]
(1181)
[HTML 1 KB]
[PDF 495 KB]
(677)
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103101 |
Yao Dong-Yong(姚东永), Xu Guo-Liang(徐国亮), Liu Xue-Feng(刘雪峰) Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳) |
| |
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Study of the excitation properties of the Si3O2 cluster under an external electric field |
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Chin. Phys. B
2011 Vol.20 (10): 103101-103101
[Abstract]
(1097)
[HTML 1 KB]
[PDF 197 KB]
(697)
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102101 |
Hu Ming(胡明), Wang Wei-Dan(王巍丹), Zeng Jing(曾晶), and Qin Yu-Xiang(秦玉香) |
| |
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Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces |
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Chin. Phys. B
2011 Vol.20 (10): 102101-102101
[Abstract]
(1377)
[HTML 0 KB]
[PDF 213 KB]
(1161)
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17102 |
Ye Xiao-Qiu(叶小球), Luo De-Li(罗德礼), Sang Ge(桑革), and Ao Bing-Yun(敖冰云) |
| |
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Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations |
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Chin. Phys. B
2011 Vol.20 (1): 17102-017102
[Abstract]
(1622)
[HTML 0 KB]
[PDF 1080 KB]
(1137)
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97104 |
Yang Pei-Fang(杨培芳), Wu Feng-Min(吴锋民), Teng Bo-Tao(滕波涛), Liu Sha(刘莎), and Jiang Jian-Zhong(蒋健中) |
| |
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Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube |
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Chin. Phys. B
2010 Vol.19 (9): 97104-097104
[Abstract]
(1491)
[HTML 1 KB]
[PDF 4145 KB]
(994)
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97101 |
Cai Lu-Gang(蔡鲁刚), Liu Fa-Min(刘发民), and Zhong Wen-Wu(钟文武) |
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Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3 |
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Chin. Phys. B
2010 Vol.19 (9): 97101-097101
[Abstract]
(1608)
[HTML 1 KB]
[PDF 649 KB]
(2044)
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87102 |
Li Deng-Feng(李登峰), Xiao Hai-Yan(肖海燕), Zu Xiao-Tao(祖小涛), Dong Hui-Ning(董会宁), and Gao Fei(高飞) |
| |
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Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy |
| |
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Chin. Phys. B
2010 Vol.19 (8): 87102-087102
[Abstract]
(1563)
[HTML 1 KB]
[PDF 399 KB]
(741)
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77103 |
Ding Jian-Ning(丁建宁), Wang Jun-Xiong(王君雄), Yuan Ning-Yi(袁宁一), Kan Biao(坎标), and Chen Xiao-Shuang(陈效双) |
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Electronic band transformation from indirect gap to direct gap in Si—H compound |
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Chin. Phys. B
2010 Vol.19 (7): 77103-077103
[Abstract]
(1398)
[HTML 1 KB]
[PDF 608 KB]
(837)
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76401 |
Wang Ting-Ting(王婷婷), Li Wen-Long(李文龙), Chen Zhang-Hui(陈章辉), and Miao Ling(缪灵) |
| |
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Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network |
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Chin. Phys. B
2010 Vol.19 (7): 76401-076401
[Abstract]
(1405)
[HTML 0 KB]
[PDF 183 KB]
(747)
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56104 |
Zhao Long(赵龙), Lu Peng-Fei(芦鹏飞), Yu Zhong-Yuan(俞重远), Liu Yu-Min(刘玉敏), Wang Dong-Lin(王东林), and Ye Han(叶寒) |
| |
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First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO |
| |
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Chin. Phys. B
2010 Vol.19 (5): 56104-056104
[Abstract]
(1288)
[HTML 1 KB]
[PDF 1404 KB]
(1945)
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43601 |
Mang Chao-Yong(莽朝永),Li Zhen-Gui(李珍贵), and Wu Ke-Chen(吴克琛) |
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Density functional study on chirospectra of hydrogen-bonded systems X-(H2O) 3 (X = F,Cl,Br,I) |
| |
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Chin. Phys. B
2010 Vol.19 (4): 43601-043601
[Abstract]
(1480)
[HTML 1 KB]
[PDF 1181 KB]
(766)
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43103 |
Zhang Meng(张孟), Feng Xiao-Juan(冯晓娟), Zhao Li-Xia(赵丽霞), He Li-Ming(贺黎明), and Luo You-Hua(罗有华) |
| |
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Density-functional investigation of 3d,4d,5d impurity doped Au6 clusters |
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Chin. Phys. B
2010 Vol.19 (4): 43103-043103
[Abstract]
(1478)
[HTML 0 KB]
[PDF 766 KB]
(1010)
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37401 |
Ma Huan-Feng(麻焕锋), Pan Min(潘敏), Huang Zheng(黄整), Qiang Wei-Rong(强伟荣), Wang Long(王龙), Liang Fan-Yan(梁方艳), and Zhao Yong(赵勇) |
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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2 |
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Chin. Phys. B
2010 Vol.19 (3): 37401-037401
[Abstract]
(2096)
[HTML 1 KB]
[PDF 1148 KB]
(791)
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36103 |
Liu Xiu-Ying(刘秀英), Wang Chao-Yang(王朝阳), Tang Yong-Jian(唐永建), Sun Wei-Guo(孙卫国), and Wu Wei-Dong (吴卫东) |
| |
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Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation |
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Chin. Phys. B
2010 Vol.19 (3): 36103-036103
[Abstract]
(1779)
[HTML 1 KB]
[PDF 2132 KB]
(1048)
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33603 |
Tang Chun-Mei(唐春梅), Cao Qing-Song(曹青松), Zhu Wei-Hua(朱卫华), and Deng Kai-Ming(邓开明) |
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The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H20@C80F60 |
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Chin. Phys. B
2010 Vol.19 (3): 33603-033603
[Abstract]
(1560)
[HTML 1 KB]
[PDF 582 KB]
(792)
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33601 |
Chen Xue-Feng(陈雪风), Zhang Yan(张岩), Qi Kai-Tian(齐凯天), Li Bing(李兵), Zhu Zheng-He(朱正和), and Sheng Yong(盛勇) |
| |
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Density functional theory study on Ni-doped MgnNi (n = 1-7) clusters |
| |
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Chin. Phys. B
2010 Vol.19 (3): 33601-033601
[Abstract]
(1746)
[HTML 1 KB]
[PDF 1324 KB]
(1086)
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27101 |
Luo Fen(罗雰), Fu Min(傅敏), Ji Guang-Fu(姬广富), and Chen Xiang-Rong (陈向荣) |
| |
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Elastic constants and anisotropy of RuB2 under pressure |
| |
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Chin. Phys. B
2010 Vol.19 (2): 27101-027101
[Abstract]
(1512)
[HTML 1 KB]
[PDF 119 KB]
(894)
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127101 |
Chen Zhong-Jun(陈中钧), and Tian Dong-Bin(田东斌) |
| |
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First-principles study of disordering tendencies in Gd2B2O7 (B= Ti, Sn, Zr) compounds |
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Chin. Phys. B
2010 Vol.19 (12): 127101-127101
[Abstract]
(1564)
[HTML 0 KB]
[PDF 1742 KB]
(1135)
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123602 |
Zhang Shu-Dong(张树东), Zhang Hai-Fang(张海芳), and Tzeng Wen-Bi(曾文碧) |
| |
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Ultraviolet laser ionization studies of 1-fluoronaphthalene clusters and density functional theory calculations |
| |
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Chin. Phys. B
2010 Vol.19 (12): 123602-123602
[Abstract]
(1654)
[HTML 1 KB]
[PDF 231 KB]
(727)
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123601 |
Chen Hang(陈杭), Lei Xue-Ling(雷雪玲), Liu Li-Ren(刘立仁), Liu Zhi-Feng(刘志锋), and Zhu Heng-Jiang(祝恒江) |
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Structures and electronic properties of Mo2nNn (n=1–5): a density functional study |
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Chin. Phys. B
2010 Vol.19 (12): 123601-123601
[Abstract]
(1526)
[HTML 0 KB]
[PDF 568 KB]
(962)
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117103 |
Chen Zhong-Jun(陈中钧) and Tian Dong-Bin(田东斌) |
| |
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Electronic and optical properties of pure and Ce3+-doped CaS single crystals: a first-principles prediction |
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Chin. Phys. B
2010 Vol.19 (11): 117103-117104
[Abstract]
(1217)
[HTML 1 KB]
[PDF 2008 KB]
(824)
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113601 |
Guo Jian-Jun(郭建军), Wei Cheng-Fu(魏成富), Yang Ji-Xian(杨继先), and Die Dong (迭东) |
| |
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Density functional study of AunCu (n=1–7) clusters |
| |
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Chin. Phys. B
2010 Vol.19 (11): 113601-113602
[Abstract]
(1453)
[HTML 0 KB]
[PDF 1205 KB]
(946)
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113402 |
An Yi-Peng (安义鹏), Yang Chuan-Lu(杨传路), Wang Mei-Shan(王美山), Ma Xiao-Guang(马晓光), and Wang De-Hua(王德华) |
| |
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Ab initio investigations of the charge transport properties of endohedral M@C20 (M= Na and K) metallofullerenes |
| |
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Chin. Phys. B
2010 Vol.19 (11): 113402-113404
[Abstract]
(1547)
[HTML 1 KB]
[PDF 2391 KB]
(880)
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107103 |
Lei Xue-Ling(雷雪玲) |
| |
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Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters |
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Chin. Phys. B
2010 Vol.19 (10): 107103-107103
[Abstract]
(1376)
[HTML 0 KB]
[PDF 1524 KB]
(1795)
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17301 |
Deng Yong-He(邓永和) |
| |
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Effects of O defects on adsorption of small Ag clusters on a MgO(001) surface |
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Chin. Phys. B
2010 Vol.19 (1): 17301-017301
[Abstract]
(1359)
[HTML 1 KB]
[PDF 504 KB]
(647)
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17101 |
Yun Jiang-Ni(贠江妮), Zhang Zhi-Yong(张志勇), Yan Jun-Feng(闫军锋), and Deng Zhou-Hu(邓周虎) |
| |
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First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO3 |
| |
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Chin. Phys. B
2010 Vol.19 (1): 17101-017101
[Abstract]
(1567)
[HTML 1 KB]
[PDF 2928 KB]
(1333)
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16301 |
Miao Ling(缪灵), Liu Hui-Jun(刘惠军), Hu Yi(胡懿), Zhou Xiang(周详), Hu Cheng-Zheng(胡承正), and Shi Jing(石兢) |
| |
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Phonon dispersion relations and soft modes of 4? carbon nanotubes |
| |
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Chin. Phys. B
2010 Vol.19 (1): 16301-016301
[Abstract]
(1508)
[HTML 1 KB]
[PDF 184 KB]
(921)
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3495 |
Xu Guo-Liang(徐国亮), Chen Jing-Dong(陈敬东), Xia Yao-Zheng(夏要争), and Liu Xue-Feng(刘雪峰) |
| |
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Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide |
| |
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Chin. Phys. B
2009 Vol.18 (8): 3495-3499
[Abstract]
(1534)
[HTML 1 KB]
[PDF 493 KB]
(1252)
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3414 |
Li Xi-Bo(李喜波), Wang Hong-Yan(王红艳), Luo Jiang-Shan(罗江山), Guo Yun-Dong(郭云东), Wu Wei-Dong(吴卫东), and Tang Yong-Jian (唐永建) |
| |
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Static dipole polarizabilities of Scn (n≤15) clusters |
| |
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Chin. Phys. B
2009 Vol.18 (8): 3414-3421
[Abstract]
(1556)
[HTML 1 KB]
[PDF 915 KB]
(903)
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2945 |
Yun Jiang-Ni(贠江妮) and Zhang Zhi-Yong(张志勇) |
| |
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Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation |
| |
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Chin. Phys. B
2009 Vol.18 (7): 2945-2952
[Abstract]
(1584)
[HTML 1 KB]
[PDF 1486 KB]
(1113)
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2938 |
Chang Jing(常景), Lan Jun-Qing(兰俊卿), Ai Qiong(艾琼), and Chen Xiang-Rong(陈向荣) |
| |
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Electronic and optical properties of the zinc-blende structured LiZnN under pressure |
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Chin. Phys. B
2009 Vol.18 (7): 2938-2944
[Abstract]
(1372)
[HTML 1 KB]
[PDF 367 KB]
(907)
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2508 |
Zhang Fu-Chun(张富春), Zhang Zhi-Yong(张志勇), Zhang Wei-Hu(张威虎) Yan Jun-Feng(阎军峰), and Yong Jiang-Ni(贠江妮) |
| |
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First-principles study of the electronic and optical properties of ZnO nanowires |
| |
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Chin. Phys. B
2009 Vol.18 (6): 2508-2513
[Abstract]
(2066)
[HTML 1 KB]
[PDF 1843 KB]
(2620)
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2487 |
Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) |
| |
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Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6 |
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Chin. Phys. B
2009 Vol.18 (6): 2487-2491
[Abstract]
(1742)
[HTML 1 KB]
[PDF 217 KB]
(944)
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2481 |
Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) |
| |
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Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16 |
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Chin. Phys. B
2009 Vol.18 (6): 2481-2486
[Abstract]
(1669)
[HTML 1 KB]
[PDF 979 KB]
(861)
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2264 |
Lei Xue-Ling(雷雪玲), Wang Xian-Ming(王先明), Zhu Heng-Jiang(祝恒江), and Luo You-Hua(罗有华) |
| |
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Appearance of metallic features in small tungsten clusters |
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Chin. Phys. B
2009 Vol.18 (6): 2264-2270
[Abstract]
(1561)
[HTML 1 KB]
[PDF 1524 KB]
(795)
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1991 |
Ma Huan-Feng(麻焕锋), Huang Zheng(黄整), Chen Bo(陈波), Qiang Wei-Rong(强伟荣), and Pan Min(潘敏) |
| |
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The stabilization effect of substituted atoms and magnetism for intermetallic compounds YFe12-xCrx |
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Chin. Phys. B
2009 Vol.18 (5): 1991-1995
[Abstract]
(1355)
[HTML 1 KB]
[PDF 149 KB]
(398)
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1574 |
Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) |
| |
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Ab initio study on phase transition and magnetism of BiFeO3 under pressure |
| |
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Chin. Phys. B
2009 Vol.18 (4): 1574-1577
[Abstract]
(1829)
[HTML 1 KB]
[PDF 140 KB]
(953)
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1491 |
Ren Feng-Zhu(任凤竹), Wang Yuan-Xu(王渊旭), Zhang Guang-Biao(张光彪), Wei Shu-Ke(魏书克), and Luo You-Hua(罗有华) |
| |
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An ab initio study of niobium (n = 2--11) clusters: structure, stability and magnetism |
| |
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Chin. Phys. B
2009 Vol.18 (4): 1491-1497
[Abstract]
(1522)
[HTML 1 KB]
[PDF 861 KB]
(820)
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1085 |
Ma Heng(马恒), Shi De-Heng(施德恒), He Jun(赫君), and Peng Yu-Feng(彭玉峰) |
| |
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Simulation study on terahertz vibrational absorption in liquid crystal compounds |
| |
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Chin. Phys. B
2009 Vol.18 (3): 1085-1088
[Abstract]
(1141)
[HTML 0 KB]
[PDF 397 KB]
(741)
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5008 |
Wu Hai-Ping(吴海平)a)b), Deng Kai-Ming(邓开明)a)b)y, Tan Wei-Shi(谭伟石), Xiao Chuan-Yun(肖传云), Hu Feng-Lan(胡凤兰), and Li Qun-Xiang(李群祥) |
| |
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The structural and electronic and magnetic properties of SrFeOn (n = 2 2.5): a GGA+U study |
| |
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Chin. Phys. B
2009 Vol.18 (11): 5008-5014
[Abstract]
(1521)
[HTML 1 KB]
[PDF 4962 KB]
(3109)
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4443 |
Yang Huan(杨欢), Chang Jing(常景), Li Zhe(李哲), and Chen Xiang-Rong(陈向荣) |
| |
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First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure |
| |
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Chin. Phys. B
2009 Vol.18 (10): 4443-4448
[Abstract]
(1650)
[HTML 1 KB]
[PDF 859 KB]
(844)
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357 |
Ni Mei-Yan(倪美燕), Wang Xian-Long(王贤龙), and Zeng Zhi(曾雉) |
| |
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Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube |
| |
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Chin. Phys. B
2009 Vol.18 (1): 357-362
[Abstract]
(1030)
[HTML 0 KB]
[PDF 1485 KB]
(956)
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344 |
Dou Wei-Dong(窦卫东), Zhang Han-Jie(张寒洁), and Bao Shi-Ning(鲍世宁) |
| |
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Density functional theory calculations of tetracene on low index surfaces of copper crystal |
| |
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Chin. Phys. B
2009 Vol.18 (1): 344-348
[Abstract]
(839)
[HTML 0 KB]
[PDF 2156 KB]
(731)
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3336 |
Lu Zhang-Hui(卢章辉) and Cao Jue-Xian(曹觉先) |
| |
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First-principles calculations for titanium monoxide clusters TinO (n=1--9) |
| |
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Chin. Phys. B
2008 Vol.17 (9): 3336-3342
[Abstract]
(1562)
[HTML 1 KB]
[PDF 824 KB]
(759)
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2938 |
Zhang Cai-Rong(张材荣), Chen Yu-Hong(陈玉红), Wang Dao-Bin(王道斌), Wu You-Zhi(吴有智), and Chen Hong-Shan(陈宏善) |
| |
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Structures and electronic properties of SimN8-m(0<m<8) clusters: a density functional theory study |
| |
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Chin. Phys. B
2008 Vol.17 (8): 2938-2950
[Abstract]
(1358)
[HTML 1 KB]
[PDF 4284 KB]
(1067)
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2925 |
Yan Shi-Ying(阎世英) |
| |
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Spin polarization effect for Cr2 molecule |
| |
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Chin. Phys. B
2008 Vol.17 (8): 2925-2931
[Abstract]
(1045)
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[PDF 568 KB]
(646)
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2639 |
Ai Qiong(艾琼), Fu Zhi-Jian(付志坚), Cheng Yan(程艳), and Chen Xiang-Rong(陈向荣) |
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Electronic structure and thermodynamic properties of LiBC under high pressure |
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Chin. Phys. B
2008 Vol.17 (7): 2639-2645
[Abstract]
(1353)
[HTML 1 KB]
[PDF 258 KB]
(855)
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2216 |
Zhu Jun(朱俊), Yu Jing-Xin(于景新), Wang Yan-Ju(王艳菊), Chen Xiang-Rong(陈向荣), and Jing Fu-Qian(经福谦) |
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First-principles calculations for elastic properties of rutile TiO2 under pressure |
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Chin. Phys. B
2008 Vol.17 (6): 2216-2221
[Abstract]
(1636)
[HTML 1 KB]
[PDF 197 KB]
(1040)
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2116 |
Ren Zhao-Yu(任兆玉), Hou Ru(侯茹), Guo Ping(郭平), Gao Ji-Kai(高继开), Du Gong-He(杜恭贺), and Wen Zhen-Yi(文振翼) |
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A density functional theoretical investigation of RhSin(n=1--6) clusters |
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Chin. Phys. B
2008 Vol.17 (6): 2116-2123
[Abstract]
(1407)
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[PDF 597 KB]
(619)
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2110 |
Mao Hua-Ping(毛华平), Wang Hong-Yan(王红艳), and Sheng Yong(盛勇) |
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Density functional study on structural and electronic properties of bimetallic gold--yttrium clusters: comparison with pure gold and yttrium clusters |
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Chin. Phys. B
2008 Vol.17 (6): 2110-2115
[Abstract]
(1427)
[HTML 1 KB]
[PDF 616 KB]
(909)
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1874 |
Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) |
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Electronic structures and magnetoelectric properties of tetragonal BaFeO3: an ab initio density functional theory study |
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Chin. Phys. B
2008 Vol.17 (5): 1874-1880
[Abstract]
(1330)
[HTML 1 KB]
[PDF 393 KB]
(1029)
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1377 |
Chang Jing(常景), Chen Xiang-Rong(陈向荣), Zhang Wei(张伟), and Zhu Jun(朱俊) |
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First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS |
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Chin. Phys. B
2008 Vol.17 (4): 1377-1382
[Abstract]
(1451)
[HTML 1 KB]
[PDF 197 KB]
(794)
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4498 |
Yan Shi-Ying (阎世英), Zhu Zheng-He (朱正和) |
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Spin polarization effect of Ni2 molecule |
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Chin. Phys. B
2008 Vol.17 (12): 4498-4503
[Abstract]
(1209)
[HTML 1 KB]
[PDF 290 KB]
(670)
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3867 |
Hu Cui-E(胡翠娥), Zeng Zhao-Yi(曾召益), Cheng Yan(程艳), Chen Xiang-Rong(陈向荣), and Cai Ling-Cang(蔡灵仓) |
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First-principles calculations for electronic, optical and thermodynamic properties of ZnS |
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Chin. Phys. B
2008 Vol.17 (10): 3867-3874
[Abstract]
(1371)
[HTML 1 KB]
[PDF 286 KB]
(1202)
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2394 |
Zhang Cai-Rong(张材荣), Chen Hong-Shan(陈宏善), Song Yan(宋燕), and Xu Guang-Ji(许广济) |
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DFT study on the structure and spectra of Ga5P5 cluster |
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Chin. Phys. B
2007 Vol.16 (8): 2394-2399
[Abstract]
(1340)
[HTML 1 KB]
[PDF 845 KB]
(654)
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2296 |
Cao Da-Peng(曹达鹏),Cheng Li-Sheng(程礼盛), and Wang Wen-Chuan (汪文川) |
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Density functional theory for molecular orientation of hard rod fluids in hard slits |
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Chin. Phys. B
2007 Vol.16 (8): 2296-2303
[Abstract]
(1304)
[HTML 0 KB]
[PDF 631 KB]
(677)
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686 |
Yan Shi-Ying(阎世英) and Xu Guo-Liang(徐国亮) |
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Spin polarization effect for Mn2 molecule |
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Chin. Phys. B
2007 Vol.16 (3): 686-691
[Abstract]
(1451)
[HTML 1 KB]
[PDF 367 KB]
(671)
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3675 |
Yan Shi-Ying(阎世英) and Bao Wen-Sheng(鲍文胜) |
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Spin polarization effect for Co2 molecule |
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Chin. Phys. B
2007 Vol.16 (12): 3675-3680
[Abstract]
(1293)
[HTML 1 KB]
[PDF 139 KB]
(585)
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3637 |
Xie Zun(谢尊), Ma Qing-Min(马庆敏), Wang Jing(王静), Liu Ying(刘英), and Li You-Cheng(李有成) |
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Effects of charge on the structures and spin moments of Ni13 cluster |
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Chin. Phys. B
2007 Vol.16 (12): 3637-3641
[Abstract]
(1164)
[HTML 1 KB]
[PDF 305 KB]
(669)
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3475 |
Fu Dong(付东) and Liao Tao(廖涛) |
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Investigation of vapour--liquid nucleation properties for spherical and chain-like fluids by density functional theory |
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Chin. Phys. B
2007 Vol.16 (11): 3475-3482
[Abstract]
(1718)
[HTML 1 KB]
[PDF 418 KB]
(382)
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3359 |
Liu Xia(刘霞), Zhao Gao-Feng(赵高峰), Guo Ling-Ju(郭令举), Wang Xian-Wei(王献伟), Zhang Jun(张俊), Jing Qun(井群), and Luo You-Hua(罗有华) |
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First-principle studies of the geometries and electronic properties of Cum Sin (2≤m+n≤7)clusters |
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Chin. Phys. B
2007 Vol.16 (11): 3359-3369
[Abstract]
(1720)
[HTML 1 KB]
[PDF 1578 KB]
(809)
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1580 |
Yang Kun (杨鲲), Wang Chun-Lei (王春雷), Li Ji-Chao (李吉超), Zhang Chao (张超), Wu Qing-Zao (吴清早), Zhang Yan-Fei (张艳飞), Yin Na (尹娜), Liu Xue-Yan (刘雪燕) |
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Surface rumpling of cubic CaTiO3 from density functional theory |
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Chin. Phys. B
2006 Vol.15 (7): 1580-1584
[Abstract]
(1534)
[HTML 0 KB]
[PDF 451 KB]
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1517 |
Yan Shi-Ying (阎世英), Zhu Zheng-He (朱正和) |
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Spin polarization effect for Fe2 molecule |
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Chin. Phys. B
2006 Vol.15 (7): 1517-1521
[Abstract]
(1452)
[HTML 1 KB]
[PDF 125 KB]
(614)
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324 |
Xie An-Dong (谢安东) |
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Spin polarization effect for molecule Ta2 |
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Chin. Phys. B
2006 Vol.15 (2): 324-328
[Abstract]
(1139)
[HTML 1 KB]
[PDF 229 KB]
(520)
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1808 |
Xie An-Dong (谢安东), Yan Shi-Ying (阎世英), Zhu Zheng-He (朱正和), Fu Yi-Bei (傅依备) |
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Spin polarization effect for Os2 molecule |
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Chin. Phys. B
2005 Vol.14 (9): 1808-1812
[Abstract]
(1497)
[HTML 1 KB]
[PDF 265 KB]
(757)
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2585 |
Zhang Ying (张英), Yin Wen (殷雯), Zhang Peng (张鹏), Xu Chang-Ye (徐昌业), Han Sheng-Hao (韩圣浩), Li Ji-Chen (李济晨) |
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Vibrational analysis of L-serine using the density functional theory |
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Chin. Phys. B
2005 Vol.14 (12): 2585-2589
[Abstract]
(1225)
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[PDF 254 KB]
(670)
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2287 |
Li Cheng-Bin (李承斌), Li Ming-Kai (黎明锴), Yin Dong (尹东), Liu Fu-Qing (刘福庆), Fan Xiang-Jun (范湘军) |
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First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides |
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Chin. Phys. B
2005 Vol.14 (11): 2287-2292
[Abstract]
(1790)
[HTML 1 KB]
[PDF 330 KB]
(903)
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1974 |
Liu Hai-Tao (刘海涛), Li Jia-Ming (李家明) |
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First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］ |
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Chin. Phys. B
2005 Vol.14 (10): 1974-1983
[Abstract]
(1199)
[HTML 1 KB]
[PDF 325 KB]
(522)
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2053 |
Yan Shi-Ying (阎世英), Zhu Zheng-He (朱正和) |
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Spin polarization effect for Tc2 molecule |
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Chin. Phys. B
2004 Vol.13 (12): 2053-2057
[Abstract]
(890)
[HTML 1 KB]
[PDF 196 KB]
(471)
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1931 |
Liu Feng-Song (刘峰松), Gu Mu (顾牡), Zhang Rui (张睿) |
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Study on defects associated with interstitial oxygen in PbWO4 crystal |
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Chin. Phys. B
2004 Vol.13 (11): 1931-1935
[Abstract]
(985)
[HTML 1 KB]
[PDF 227 KB]
(365)
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164 |
Wang Feng (王锋), Zhang Feng-Shou (张丰收), Eric Suraud |
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Time dependent density functional calculation of plasmon response in clusters |
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Chin. Phys. B
2003 Vol.12 (2): 164-168
[Abstract]
(1104)
[HTML 1 KB]
[PDF 244 KB]
(448)
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84 |
Yao Ming-Zhen (姚明珍), Gu Mu (顾 牡), Liu Feng-Song (刘峰松) |
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Theoretical study on defects associated with lead vacancies in PbWO2 crystals |
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Chin. Phys. B
2003 Vol.12 (1): 84-88
[Abstract]
(890)
[HTML 1 KB]
[PDF 215 KB]
(368)
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1051 |
Zhou Shi-Qi (周世琦), Zhang Xiao-Qi (张晓琪) |
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Universality principle and the development of classical density functional theory |
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Chin. Phys. B
2002 Vol.11 (10): 1051-1059
[Abstract]
(1118)
[HTML 0 KB]
[PDF 232 KB]
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