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Other articles related with "first principles calculation"：
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46501 |
Jiaxin Geng(耿嘉鑫), Pei Zhang(张培), Zhunyun Tang(汤准韵), and Tao Ouyang(欧阳滔) |
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Phonon transport properties of Janus Pb2XAs(X = P, Sb, and Bi) monolayers: A DFT study |
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Chin. Phys. B
2024 Vol.33 (4): 46501-046501
[Abstract]
(41)
[HTML 0 KB]
[PDF 2730 KB]
(19)
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96302 |
Junyu Shen(沈俊宇), Qingzhuo Duan(段青卓), Junyi Miao(苗俊一), Shi He(何适),Kaihua He(何开华), Wei Dai(戴伟), and Cheng Lu(卢成) |
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New carbon-nitrogen-oxygen compounds as high energy density materials |
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Chin. Phys. B
2023 Vol.32 (9): 96302-096302
[Abstract]
(133)
[HTML 1 KB]
[PDF 1000 KB]
(209)
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77301 |
Su-Na Jia(贾素娜), Gao-Xian Li(李高贤), Nan Gao(高楠), Shao-Heng Cheng(成绍恒), and Hong-Dong Li(李红东) |
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Diamond/c-BN van der Waals heterostructure with modulated electronic structures |
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Chin. Phys. B
2023 Vol.32 (7): 77301-077301
[Abstract]
(139)
[HTML 1 KB]
[PDF 1993 KB]
(28)
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106801 |
Hao Peng(彭浩), Xin Jin(金鑫), Yang Song(宋洋), and Shixuan Du(杜世萱) |
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First principles study of hafnium intercalation between graphene and Ir(111) substrate |
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Chin. Phys. B
2022 Vol.31 (10): 106801-106801
[Abstract]
(287)
[HTML 1 KB]
[PDF 1269 KB]
(75)
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83103 |
Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒) |
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Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga) |
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Chin. Phys. B
2021 Vol.30 (8): 83103-083103
[Abstract]
(812)
[HTML 1 KB]
[PDF 1511 KB]
(659)
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57304 |
Feng Lu(卢峰), Jintao Cui(崔锦韬), Pan Liu(刘盼), Meichen Lin(林玫辰), Yahui Cheng(程雅慧), Hui Liu(刘晖), Weichao Wang(王卫超), Kyeongjae Cho, and Wei-Hua Wang(王维华) |
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High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states |
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Chin. Phys. B
2021 Vol.30 (5): 57304-057304
[Abstract]
(725)
[HTML 1 KB]
[PDF 910 KB]
(513)
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46802 |
Yan-Mei Jing(荆艳梅) and Shao-Song Huang(黄绍松) |
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First principles study of behavior of helium at Fe(110)-graphene interface |
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Chin. Phys. B
2021 Vol.30 (4): 46802-
[Abstract]
(406)
[HTML 1 KB]
[PDF 1010 KB]
(33)
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86401 |
Lun Xiong(熊伦), Qiang Li(李强), Cheng-Fu Yang(杨成福), Qing-Shuang Xie(谢清爽), Jun-Ran Zhang(张俊然) |
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A high-pressure study of Cr3C2 by XRD and DFT |
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Chin. Phys. B
2020 Vol.29 (8): 86401-086401
[Abstract]
(545)
[HTML 0 KB]
[PDF 1286 KB]
(91)
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87202 |
Y Y Wu(伍义远), X L Zhu(朱雪良), H Y Yang(杨恒玉), Z G Wang(王志光), Y H Li(李玉红), B T Wang(王保田) |
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First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity |
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Chin. Phys. B
2020 Vol.29 (8): 87202-087202
[Abstract]
(723)
[HTML 0 KB]
[PDF 3634 KB]
(164)
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67201 |
Yang Wang(王杨), Xin Zhang(张忻), Yan-Qin Liu(刘燕琴), Jiu-Xing Zhang(张久兴), Ming Yue(岳明) |
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Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg3Sb2 |
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Chin. Phys. B
2020 Vol.29 (6): 67201-067201
[Abstract]
(583)
[HTML 1 KB]
[PDF 933 KB]
(144)
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77103 |
Min Sun(孙敏), Chong-Yu Wang(王崇愚), Ji-Ping Liu(刘吉平) |
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Anisotropic elastic properties and ideal uniaxial compressive strength of TiB2 from first principles calculations |
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Chin. Phys. B
2018 Vol.27 (7): 77103-077103
[Abstract]
(648)
[HTML 1 KB]
[PDF 550 KB]
(210)
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37302 |
Xue-Ke Wu(吴学科), Wei-Qi Huang(黄伟其), Zhong-Mei Huang(黄忠梅), Chao-Jian Qin(秦朝建), Tai-Ge Dong(董泰阁), Gang Wang(王刚), Yan-Lin Tang(唐延林) |
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Band structure of silicon and germanium thin films based on first principles |
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Chin. Phys. B
2017 Vol.26 (3): 37302-037302
[Abstract]
(788)
[HTML 0 KB]
[PDF 1911 KB]
(609)
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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]
(704)
[HTML 1 KB]
[PDF 764 KB]
(1057)
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38504 |
Yan-Wen Chen(陈燕文), Zhen Tan(谭桢), Lian-Feng Zhao(赵连锋), Jing Wang(王敬), Yi-Zhou Liu(刘易周),Chen Si(司晨), Fang Yuan(袁方), Wen-Hui Duan(段文晖), Jun Xu(许军) |
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Mobility enhancement of strained GaSb p-channel metal—oxide—semiconductor field-effect transistorswith biaxial compressive strain |
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Chin. Phys. B
2016 Vol.25 (3): 38504-038504
[Abstract]
(593)
[HTML 1 KB]
[PDF 2024 KB]
(476)
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120502 |
Li Xiao-Ping (李小平), Sun Shun-Ping (孙顺平), Yu Yun (于赟), Wang Hong-Jin (王洪金), Jiang Yong (江勇), Yi Dan-Qing (易丹青) |
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Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi2 |
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Chin. Phys. B
2015 Vol.24 (12): 120502-120502
[Abstract]
(566)
[HTML 1 KB]
[PDF 1004 KB]
(317)
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86102 |
Li Hui (李晖), Fu Hui-Xia (付会霞), Meng Sheng (孟胜) |
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Silicene: from monolayer to multilayer–A concise review |
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Chin. Phys. B
2015 Vol.24 (8): 86102-086102
[Abstract]
(776)
[HTML 1 KB]
[PDF 1241 KB]
(1297)
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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]
(592)
[HTML 1 KB]
[PDF 553 KB]
(601)
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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]
(609)
[HTML 1 KB]
[PDF 385 KB]
(589)
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47506 |
Song Zhe-Wen (宋哲文), Liu Bang-Gui (刘邦贵) |
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Electronic structure and magnetic and optical properties of double perovskite Bi2FeCrO6 from first-principles investigation |
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Chin. Phys. B
2013 Vol.22 (4): 47506-047506
[Abstract]
(640)
[HTML 1 KB]
[PDF 1638 KB]
(1109)
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77103 |
Zhu Feng(朱峰), Dong Shan(董珊), and Cheng Gang(承刚) |
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MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations |
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Chin. Phys. B
2011 Vol.20 (7): 77103-077103
[Abstract]
(1396)
[HTML 0 KB]
[PDF 974 KB]
(1215)
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4418 |
Shi Li-Bin(史力斌), Kang Li(康莉), Jin Jian-Wei(金健维), and Chi Feng(迟锋) |
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Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys |
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Chin. Phys. B
2009 Vol.18 (10): 4418-4424
[Abstract]
(1833)
[HTML 1 KB]
[PDF 1027 KB]
(860)
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