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Lü Cheng-Ye, Chen Ying-Wei, Xie Mu-Ting, Li Xue-Yang, Yu Hong-Yu, Zhong Yang, Xiang Hong-Jun.First-principles calculation method for periodic system under external electromagnetic field. Acta Physica Sinica, 2023, 72(23): 237102.doi:10.7498/aps.72.20231313 |
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Yang Hai-Lin, Chen Qi-Li, Gu Xing, Lin Ning.First-principles calculations of O-atom diffusion on fluorinated graphene. Acta Physica Sinica, 2023, 72(1): 016801.doi:10.7498/aps.72.20221630 |
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Yang Shun-Jie, Li Chun-Mei, Zhou Jin-Ping.First-principles study of magnetic disordering and alloying effects on phase stability and elastic constants of Co2CrZ(Z= Ga, Si, Ge) alloys. Acta Physica Sinica, 2022, 71(10): 106201.doi:10.7498/aps.71.20212254 |
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Chen Guang-Ping, Yang Jin-Ni, Qiao Chang-Bing, Huang Lu-Jun, Yu Jing.First-principles calculations of local structure and electronic properties of Er3+-doped TiO2. Acta Physica Sinica, 2022, 71(24): 246102.doi:10.7498/aps.71.20221847 |
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Luan Li-Jun, He Yi, Wang Tao, Liu Zong-Wen.First-principles study of e interface interaction and photoelectric properties of the solar cell heterojunction CdS/CdMnTe. Acta Physica Sinica, 2021, 70(16): 166302.doi:10.7498/aps.70.20210268 |
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Ding Qing-Song, Luo Chao-Bo, Peng Xiang-Yang, Shi Xi-Zhi, He Chao-Yu, Zhong Jian-Xin.First principles study of distributions of Si atoms and structures of siligraphene g-SiC7. Acta Physica Sinica, 2021, 70(19): 196101.doi:10.7498/aps.70.20210621 |
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Wang Zhi-Qing, Yao Xiao-Ping, Shen Jie, Zhou Jing, Chen Wen, Wu Zhi.Micromechanism of ferroelectric fatigue and enhancement of fatigue resistance of lead zirconate titanate thin films. Acta Physica Sinica, 2021, 70(14): 146302.doi:10.7498/aps.70.20202196 |
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Wang Qi, Tang Fa-Wei, Hou Chao, Lü Hao, Song Xiao-Yan.First-principles calculations of solute-segreagtion of W-In alloys at grain boundaries. Acta Physica Sinica, 2019, 68(7): 077101.doi:10.7498/aps.68.20190056 |
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Wang Yan, Cao Qian-Hui, Hu Cui-E, Zeng Zhao-Yi.First-principles calculations of high pressure phase transition of Ce-La-Th alloy. Acta Physica Sinica, 2019, 68(8): 086401.doi:10.7498/aps.68.20182128 |
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Ma Shuang, Wu Ren-Tu-Ya, O Tegus, Wu Xiao-Xia, Guan Peng-Fei, Bai Narsu.First principles study of mechanical properties of FeMnP1-xTx (T=Si, Ga, Ge) compounds. Acta Physica Sinica, 2017, 66(12): 126301.doi:10.7498/aps.66.126301 |
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Peng Qiong, He Chao-Yu, Li Jin, Zhong Jian-Xin.First-principles study of electronic properties of MoSi2 thin films. Acta Physica Sinica, 2015, 64(4): 047102.doi:10.7498/aps.64.047102 |
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Zhang Zhao-Fu, Geng Zhao-Hui, Wang Peng, Hu Yao-Qiao, Zheng Yu-Fei, Zhou Tie-Ge.Properties of 5d atoms doped boron nitride nanotubes：a first-principles calculation and molecular orbital analysis. Acta Physica Sinica, 2013, 62(24): 246301.doi:10.7498/aps.62.246301 |
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Zhang Zhao-Fu, Zhou Tie-Ge, Zuo Xu.First-principles calculations of h-BN monolayers by doping with oxygen and sulfur. Acta Physica Sinica, 2013, 62(8): 083102.doi:10.7498/aps.62.083102 |
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Deng Jiao-Jiao, Liu Bo, Gu Mu, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen.First principles calculation of electronic structures and optical properties for -CuX(X = Cl, Br, I). Acta Physica Sinica, 2012, 61(3): 036105.doi:10.7498/aps.61.036105 |
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Liu Yue-Ying, Zhou Tie-Ge, Lu Yuan, Zuo Xu.First principles caculations of h-BN monolayer with group IA/IIA elements replacing B as impurities. Acta Physica Sinica, 2012, 61(23): 236301.doi:10.7498/aps.61.236301 |
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Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai.Effect of Nb on electronic structure of NiTi intermetallic compound: A first-principles study. Acta Physica Sinica, 2010, 59(1): 515-520.doi:10.7498/aps.59.515 |
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Tan Xing-Yi, Jin Ke-Xin, Chen Chang-Le, Zhou Chao-Chao.Electronic structure of YFe2B2by first-principles calculation. Acta Physica Sinica, 2010, 59(5): 3414-3417.doi:10.7498/aps.59.3414 |
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Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai.Effect of Nb doping on electronic structure of TiO2/NiTi interface: A first-principle study. Acta Physica Sinica, 2008, 57(12): 7794-7799.doi:10.7498/aps.57.7794 |
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Liu Li-Hua, Zhang Ying, Lü Guang-Hong, Deng Sheng-Hua, Wang Tian-Min.First-principles study of the effects of Sr segregated on Al grain boundary. Acta Physica Sinica, 2008, 57(7): 4428-4433.doi:10.7498/aps.57.4428 |
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Sun Bo, Liu Shao-Jun, Zhu Wen-Jun.The division of iron's core and valence states under high pressures via first-principles calculation. Acta Physica Sinica, 2006, 55(12): 6589-6594.doi:10.7498/aps.55.6589 |
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