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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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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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Zhou Chang, Gong Rui, Feng Xiao-Bo.Theoretical studies on optical absorption in twisted bilayer graphene under vertical electric field. Acta Physica Sinica, 2022, 71(5): 054203.doi:10.7498/aps.71.20211406 |
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Liu Zi-Yuan, Pan Jin-Bo, Zhang Yu-Yang, Du Shi-Xuan.First principles calculation of two-dimensional materials at an atomic scale. Acta Physica Sinica, 2021, 70(2): 027301.doi:10.7498/aps.70.20201636 |
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Wang Yan, Chen Nan-Di, Yang Chen, Zeng Zhao-Yi, Hu Cui-E, Chen Xiang-Rong.Thermoelectric transport properties of two-dimensional materialsXTe2(X= Pd, Pt) via first-principles calculations. Acta Physica Sinica, 2021, 70(11): 116301.doi:10.7498/aps.70.20201939 |
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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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.Theoretical studies on optical absorption in twisted bilayer graphene under vertical electric field. Acta Physica Sinica, 2021, (): .doi:10.7498/aps.70.20211406 |
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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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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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Yu Dong-Qi, Zhang Zhao-Hui.First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate. Acta Physica Sinica, 2011, 60(3): 036104.doi:10.7498/aps.60.036104 |
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Lü Quan, Huang Wei-Qi, Wang Xiao-Yun, Meng Xiang-Xiang.The first-principle calculations and analysis on density of states of silion plane (111) formed by nitrogen film. Acta Physica Sinica, 2010, 59(11): 7880-7884.doi:10.7498/aps.59.7880 |
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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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Hou Qing-Yu, Zhang Yue, Chen Yue, Shang Jia-Xiang, Gu Jing-Hua.Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations. Acta Physica Sinica, 2008, 57(1): 438-442.doi:10.7498/aps.57.438 |
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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, Duan Su-Qing, Zhu Wen-Jun.First-principles calculations of structures, properties and high pressures effects of Fe. Acta Physica Sinica, 2007, 56(3): 1598-1602.doi:10.7498/aps.56.1598 |
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