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Other articles related with "density-functional theory"：
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87602 |
Zhikang Pan(潘智康), Li Deng(邓力), Ziwen Pan(潘子文), Yue Yuan(原钺), Hongjun Zhang(张宏俊), and Bangjiao Ye(叶邦角) |
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F-μ bond length and μSR depolarization spectrum calculation for fluoride using two-component density functional theory |
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Chin. Phys. B
2023 Vol.32 (8): 87602-087602
[Abstract]
(171)
[HTML 1 KB]
[PDF 974 KB]
(197)
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17101 |
Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理) |
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Site selective 5f electronic correlations in β-uranium |
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Chin. Phys. B
2023 Vol.32 (1): 17101-017101
[Abstract]
(243)
[HTML 0 KB]
[PDF 1496 KB]
(19)
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127201 |
Yandong Guo(郭艳东), Xue Zhao(赵雪), Hongru Zhao(赵鸿儒), Li Yang(杨丽), Liyan Lin(林丽艳), Yue Jiang(姜悦), Dan Ma(马丹), Yuting Chen(陈雨婷), and Xiaohong Yan(颜晓红) |
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Conformational change-modulated spin transport at single-molecule level in carbon systems |
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Chin. Phys. B
2022 Vol.31 (12): 127201-127201
[Abstract]
(307)
[HTML 0 KB]
[PDF 1451 KB]
(140)
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67103 |
Liuhua Xie(谢刘桦), Hongkuan Yuan(袁宏宽), and Ruizhi Qiu(邱睿智) |
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Effect of strain on charge density wave order in α-U |
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Chin. Phys. B
2022 Vol.31 (6): 67103-067103
[Abstract]
(320)
[HTML 1 KB]
[PDF 2975 KB]
(64)
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57202 |
Zi-Xuan Chen(陈子轩), Jia-Lin Sun(孙家林), Qiang Zhang(张强), Chong-Xin Qian(钱崇鑫), Ming-Zi Wang(王明梓), and Hong-Jian Feng(冯宏剑) |
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Ferroelectric Ba0.75Sr0.25TiO3 tunable charge transfer in perovskite devices |
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Chin. Phys. B
2022 Vol.31 (5): 57202-057202
[Abstract]
(464)
[HTML 1 KB]
[PDF 2034 KB]
(117)
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88503 |
Jing Zeng(曾晶), Ke-Qiu Chen(陈克求), Yanhong Zhou(周艳红) |
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Exploring how hydrogen at gold-sulfur interface affects spin transport in single-molecule junction |
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Chin. Phys. B
2020 Vol.29 (8): 88503-088503
[Abstract]
(533)
[HTML 0 KB]
[PDF 1678 KB]
(81)
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67901 |
Mingtian Zheng, Eike F. Schwier, Hideaki Iwasawa, Kenya Shimada |
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High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001) |
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Chin. Phys. B
2020 Vol.29 (6): 67901-067901
[Abstract]
(1149)
[HTML 1 KB]
[PDF 6816 KB]
(390)
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37302 |
Huakai Xu(许华慨), Gang Ouyang(欧阳钢) |
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Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons |
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Chin. Phys. B
2020 Vol.29 (3): 37302-037302
[Abstract]
(494)
[HTML 1 KB]
[PDF 3168 KB]
(156)
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117103 |
Yong Zhang(张勇) |
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Electronic structures of impurities and point defects in semiconductors |
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Chin. Phys. B
2018 Vol.27 (11): 117103-117103
[Abstract]
(744)
[HTML 1 KB]
[PDF 3275 KB]
(241)
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98509 |
Kai-Wei Yang(杨开巍), Ming-Jun Li(李明君), Xiao-Jiao Zhang(张小姣), Xin-Mei Li(李新梅), Yong-Li Gao(高永立), Meng-Qiu Long(龙孟秋) |
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Spin-dependent transport characteristics of nanostructures based on armchair arsenene nanoribbons |
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Chin. Phys. B
2017 Vol.26 (9): 98509-098509
[Abstract]
(680)
[HTML 0 KB]
[PDF 2433 KB]
(242)
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67304 |
Liu Yang (刘阳), Liang Pei (梁培), Shu Hai-Bo (舒海波), Cao Dan (曹丹), Dong Qian-Min (董前民), Wang Le (王乐) |
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Vacancy effect on the doping of silicon nanowires：A first-principles study |
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Chin. Phys. B
2014 Vol.23 (6): 67304-067304
[Abstract]
(778)
[HTML 1 KB]
[PDF 1246 KB]
(494)
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47101 |
Liu Qi-Jun (刘其军), Zhang Ning-Chao (张宁超), Liu Fu-Sheng (刘福生), Liu Zheng-Tang (刘正堂) |
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Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations |
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Chin. Phys. B
2014 Vol.23 (4): 47101-047101
[Abstract]
(788)
[HTML 1 KB]
[PDF 609 KB]
(2497)
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123601 |
Zhang Shuai (张帅), Jiang Hua-Long (蒋华龙), Wang Ping (王萍), Lu Cheng (卢成), Li Gen-Quan (李根全), Zhang Ping (张萍) |
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Structures, stabilities, and electronic properties of F-doped Sin (n=1～12) clusters：Density functional theory investigation |
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Chin. Phys. B
2013 Vol.22 (12): 123601-123601
[Abstract]
(452)
[HTML 1 KB]
[PDF 976 KB]
(504)
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77101 |
Han Han (韩晗) |
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Density-functional theory study of the effect of pressure on the elastic properties of CaB6 |
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Chin. Phys. B
2013 Vol.22 (7): 77101-077101
[Abstract]
(771)
[HTML 1 KB]
[PDF 714 KB]
(648)
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67102 |
Guo San-Dong (郭三栋) |
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Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba2ZnWO6 |
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Chin. Phys. B
2013 Vol.22 (6): 67102-067102
[Abstract]
(605)
[HTML 1 KB]
[PDF 883 KB]
(1121)
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66802 |
Niu Wen-Xia (牛纹霞), Zhang Hong (张红), Gong Min (龚敏), Cheng Xin-Lu (程新路) |
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First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh |
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Chin. Phys. B
2013 Vol.22 (6): 66802-066802
[Abstract]
(577)
[HTML 1 KB]
[PDF 856 KB]
(446)
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57103 |
Guo Yong (郭咏), Ai Juan-Juan (艾娟娟), Gao Tao (高涛), Ao Bing-Yun (敖冰云) |
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Structural, magnetic, electronic, and elastic properties of face-centered cubic PuHx (x = 2, 3):GGA (LSDA) + U + SO |
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Chin. Phys. B
2013 Vol.22 (5): 57103-057103
[Abstract]
(763)
[HTML 1 KB]
[PDF 843 KB]
(565)
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73403 |
Zang Shuang-Shuang(臧爽爽) and Ge Zi-Ming(葛自明) |
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Post collision interactions and polarization effect in (e, 2e) collisions of helium |
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Chin. Phys. B
2012 Vol.21 (7): 73403-073403
[Abstract]
(1353)
[HTML 1 KB]
[PDF 130 KB]
(562)
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26802 |
Niu Wen-Xia(牛纹霞) and Zhang Hong(张红) |
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Ar adsorptions on Al (111) and Ir (111) surfaces: a first-principles study |
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Chin. Phys. B
2012 Vol.21 (2): 26802-026802
[Abstract]
(943)
[HTML 1 KB]
[PDF 553 KB]
(655)
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16201 |
Liu Yong(刘涌), Ni Li-Hong(倪利红), Ren Zhao-Hui(任召辉), Xu Gang(徐刚), Li Xiang(李翔), Song Chen-Lu(宋晨路), and Han Gao-Rong(韩高荣) |
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First-principles study of structural stability and elastic property of pre-perovskite PbTiO3 |
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Chin. Phys. B
2012 Vol.21 (1): 16201-016201
[Abstract]
(1276)
[HTML 1 KB]
[PDF 221 KB]
(1081)
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23101 |
Liu Zhi-Feng(刘志锋), Lei Xue-Ling(雷雪玲), Liu Li-Ren(刘立仁), Liu Huo-Yan(刘火雁), and Zhu Heng-Jiang(祝恒江) |
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A density-functional theory for (BAs)n clusters (n=1–14): structures, stabilities and electronic properties |
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Chin. Phys. B
2011 Vol.20 (2): 23101-023101
[Abstract]
(1263)
[HTML 0 KB]
[PDF 1655 KB]
(1191)
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115 |
Sun Yuan-Hong (孙元红), Zhao Ke (赵珂), Wang Chuan-Kui (王传奎), Luo Yi (罗毅), Yan Yun-Xing (延云兴), Tao Xu-Tang (陶绪堂), Jiang Min-Hua (蒋民华) |
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Theoretical studies on nonlinear optical properties of two newly synthesized compounds: EPVPC and OPVPC |
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Chin. Phys. B
2005 Vol.14 (1): 115-119
[Abstract]
(1216)
[HTML 1 KB]
[PDF 202 KB]
(509)
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