[1] |
Li Huan-Ya, Zhou Ke, Yin Wan-Jian.Quantitative descriptor of lattice anharmonicity in crystal. Acta Physica Sinica, 2024, 73(5): 057101.doi:10.7498/aps.73.20231428 |
[2] |
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 |
[3] |
Shi Xiao-Hong, Hou Bin-Peng, Li Zhi-Shuo, Chen Jing-Jin, Shi Xiao-Wen, Zhu Zi-Zhong.Formation of oxygen vacancy clusters in Li-rich Mn-based cathode Materials of lithium-ion batteries: First-principles calculations. Acta Physica Sinica, 2023, 72(7): 078201.doi:10.7498/aps.72.20222300 |
[4] |
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 |
[5] |
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 |
[6] |
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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Yin Yuan, Li Ling, Yin Wan-Jian.Theoretical and computational study on defects of solar cell materials. Acta Physica Sinica, 2020, 69(17): 177101.doi:10.7498/aps.69.20200656 |
[8] |
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 |
[9] |
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 |
[10] |
Yan Xiao-Tong, Hou Yu-Hua, Zheng Shou-Hong, Huang You-Lin, Tao Xiao-Ma.First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li2CoSiO4serving as cathode material for Li-ion batteries. Acta Physica Sinica, 2019, 68(18): 187101.doi:10.7498/aps.68.20190503 |
[11] |
Deng Tao, Yang Hai-Feng, Zhang Jing, Li Yi-Wei, Yang Le-Xian, Liu Zhong-Kai, Chen Yu-Lin.Progress of ARPES study on topological semimetals. Acta Physica Sinica, 2019, 68(22): 227102.doi:10.7498/aps.68.20191544 |
[12] |
Zheng Lu-Min, Zhong Shu-Ying, Xu Bo, Ouyang Chu-Ying.First-principles study of rare-earth-doped cathode materials Li2MnO3in Li-ion batteries. Acta Physica Sinica, 2019, 68(13): 138201.doi:10.7498/aps.68.20190509 |
[13] |
Huang Bing-Quan, Zhou Tie-Ge, Wu Dao-Xiong, Zhang Zhao-Fu, Li Bai-Kui.Properties of vacancies and N-doping in monolayer g-ZnO: First-principles calculation and molecular orbital theory analysis. Acta Physica Sinica, 2019, 68(24): 246301.doi:10.7498/aps.68.20191258 |
[14] |
Yuan Zhen-Kun, Xu Peng, Chen Shi-You.Computational prediction of lattice defects in multinary compound semiconductors as photovoltaic materials. Acta Physica Sinica, 2015, 64(18): 186102.doi:10.7498/aps.64.186102 |
[15] |
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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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 |
[17] |
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 |
[18] |
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 |
[19] |
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 |
[20] |
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 |