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Hu Ting-He, Li Zhi-Hao, Zhang Qian-Fan.First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels. Acta Physica Sinica, 2024, 73(6): 067101.doi:10.7498/aps.73.20231735 |
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Lu Xin, Xie Meng-Lin, Liu Jing, Jin Wei, Li Chun, Georgios Lefkidis, Wolfgang Hübner.First-principles study of ultrafast spin dynamics in FemB20(m= 1, 2) clusters. Acta Physica Sinica, 2021, 70(12): 127505.doi:10.7498/aps.70.20210056 |
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.First principles study of Fe atom adsorbed biphenylene monolayer. Acta Physica Sinica, 2021, (): .doi:10.7498/aps.70.20211631 |
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Zhao Yu-Na, Cong Hong-Lu, Cheng Shuang, Yu Na, Gao Tao, Ma Jun-Gang.First-principles study of lattice dynamical and thermodynamic properties of Li2NH. Acta Physica Sinica, 2019, 68(13): 137102.doi:10.7498/aps.68.20190139 |
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Zhang Heng, Huang Yan, Shi Wang-Zhou, Zhou Xiao-Hao, Chen Xiao-Shuang.First-principles study on the diffusion dynamics of Al atoms on Si surface. Acta Physica Sinica, 2019, 68(20): 207302.doi:10.7498/aps.68.20190783 |
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Wang Yan-Cheng, Qiu Wu-Jie, Yang Hong-Liang, Xi Li-Li, Yang Jiong, Zhang Wen-Qing.Thermal transport and microscopic dynamics in filled skutterudite YbFe4Sb12 studied by ab initio molecular dynamics simulation. Acta Physica Sinica, 2018, 67(1): 016301.doi:10.7498/aps.67.20171406 |
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Wei Hong-Qing, Long Zhi-Lin, Xu Fu, Zhang Ping, Tang Yi.Study of Cu45Zr55-xAlx (x=3, 7, 12) bulk metallic glasses by ab-initio molecular dynamics simulation. Acta Physica Sinica, 2014, 63(11): 118101.doi:10.7498/aps.63.118101 |
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Li Guo-Qi, Zhang Xiao-Chao, Ding Guang-Yue, Fan Cai-Mei, Liang Zhen-Hai, Han Pei-De.Study on the atomic and electronic structures of BiOCl{001} surface using first principles. Acta Physica Sinica, 2013, 62(12): 127301.doi:10.7498/aps.62.127301 |
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Lu Zhi-Wen, Zhong Zhi-Guo, Liu Ke-Tao, Song Hai-Zhen, Li Gen-Quan.First-principles calculations of microstructure and thermodynamic properties of the intermetallic compound in Ag-Mg-Zn alloy under high pressure and high temperature. Acta Physica Sinica, 2013, 62(1): 016106.doi:10.7498/aps.62.016106 |
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Wang Hai-Yan, Li Chang-Yun, Gao Jie, Hu Qian-Ku, Mi Guo-Fa.First-principles studies of the structural and thermodynamic properties of TiAl3 under high pressure. Acta Physica Sinica, 2013, 62(6): 068105.doi:10.7498/aps.62.068105 |
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Zeng Xiang-Ming, Yan Hui-Jun, Ouyang Chu-Ying.First principles investigation of dynamic performance in the process of lithium intercalation into black phosphorus. Acta Physica Sinica, 2012, 61(24): 247101.doi:10.7498/aps.61.247101 |
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Zhang Wei, Chen Wen-Zhou, Jiang Zhen-Yi.First-principles study of lattice dynamic of IrTi alloy. Acta Physica Sinica, 2012, 61(14): 148105.doi:10.7498/aps.61.148105 |
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Wang Mang-Mang, Ning Hua, Tao Xiang-Ming, Tan Ming-Qiu.Density-functional theory investigation of atomic geometryand oxygen adsorption of Au(110) surface. Acta Physica Sinica, 2011, 60(4): 047301.doi:10.7498/aps.60.047301 |
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Li Xue-Mei, Han Hui-Lei, He Guang-Pu.Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles. Acta Physica Sinica, 2011, 60(8): 087104.doi:10.7498/aps.60.087104 |
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Xin Xiao-Gui, Chen Xiang, Zhou Jing-Jing, Shi Si-Qi.A first principles study of the lattice dynamics property of LiFePO4. Acta Physica Sinica, 2011, 60(2): 028201.doi:10.7498/aps.60.028201 |
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Wang Zhi-Gang, Zhang Yang, Wen Yu-Hua, Zhu Zi-Zhong.First-principles calculation of structural stability and electronic properties of ZnO atomic chains. Acta Physica Sinica, 2010, 59(3): 2051-2056.doi:10.7498/aps.59.2051 |
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Li Pei-Juan, Zhou Wei-Wei, Tang Yuan-Hao, Zhang Hua, Shi Si-Qi.Electronic structure，optical and lattice dynamical properties of CeO2：A first-principles study. Acta Physica Sinica, 2010, 59(5): 3426-3431.doi:10.7498/aps.59.3426 |
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Wang Hai-Yan, Cui Hong-Bao, Li Chang-Yun, Li Xu-Sheng, Wang Kuang-Fei.First-principles studies of the phase transition and thermodynamic properties of AlAs. Acta Physica Sinica, 2009, 58(8): 5598-5603.doi:10.7498/aps.58.5598 |
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Yuan Zhe, He Chun-Long, Wang Xiao-Lu, Liu Hai-Tao, Li Jia-Ming.First-principle molecular dynamics study of clusters:optimum valence bond scheme. Acta Physica Sinica, 2005, 54(2): 628-635.doi:10.7498/aps.54.628 |
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Gong Xin-Gao.. Acta Physica Sinica, 1995, 44(6): 885-896.doi:10.7498/aps.44.885 |
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