[1] |
Yan Zhi, Fang Cheng, Wang Fang, Xu Xiao-Hong.First-principles calculations of structural and magnetic properties of SmCo3alloys doped with transition metal elements. Acta Physica Sinica, 2024, 73(3): 037502.doi:10.7498/aps.73.20231436 |
[2] |
Ren Jun-Wen, Jiang Guo-Qing, Chen Zhi-Jie, Wei Hua-Chao, Zhao Li-Hua, Jia Shen-Li.Surface structure design of boron nitride nanotubes and mechanism of their regulation on properties of epoxy composite dielectric. Acta Physica Sinica, 2024, 73(2): 027703.doi:10.7498/aps.73.20230708 |
[3] |
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 |
[4] |
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 |
[5] |
Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei.Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica, 2019, 68(16): 169101.doi:10.7498/aps.68.20182230 |
[6] |
Hu Qian-Ku, Hou Yi-Ming, Wu Qing-Hua, Qin Shuang-Hong, Wang Li-Bo, Zhou Ai-Guo.Theoretical calculations of stabilities and properties of transition metal borocarbidesTM3B3C andTM4B3C2compound. Acta Physica Sinica, 2019, 68(9): 096201.doi:10.7498/aps.68.20190158 |
[7] |
Zeng Qiang, Zhang Chen-Li.Buckling behavior of boron nitride nanotubes under combined axial compression and torsion via molecular dynamics simulations. Acta Physica Sinica, 2018, 67(24): 246101.doi:10.7498/aps.67.20180641 |
[8] |
Yang Ming-Yu, Yang Qian, Zhang Bo, Zhang Xu, Cai Song, Xue Yu-Long, Zhou Tie-Ge.Electronic structures, magnetic properties and spin-orbital coupling effects of aluminum nitride monolayers doped by 5d transition metal atoms: possible two-dimensional long-range magnetic orders. Acta Physica Sinica, 2017, 66(6): 063102.doi:10.7498/aps.66.063102 |
[9] |
Wang Ya-Jing, Li Gui-Xia, Wang Zhi-Hua, Gong Li-Ji, Wang Xiu-Fang.Diameter monodispersity of imogolite-like nanotube: a density functional theory study. Acta Physica Sinica, 2016, 65(4): 048101.doi:10.7498/aps.65.048101 |
[10] |
Yu Ben-Hai, Chen Dong.Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory. Acta Physica Sinica, 2014, 63(4): 047101.doi:10.7498/aps.63.047101 |
[11] |
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 |
[12] |
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 |
[13] |
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 |
[14] |
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 |
[15] |
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 |
[16] |
Yang Pei-Fang, Hu Juan-Mei, Teng Bo-Tao, Wu Feng-Min, Jiang Shi-Yu.Density functional theory study of rhodium adsorption on single-wall carbon nanotubes. Acta Physica Sinica, 2009, 58(5): 3331-3337.doi:10.7498/aps.58.3331 |
[17] |
Tang Chun-Mei, Zhu Wei-Hua, Deng Kai-Ming.Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. Acta Physica Sinica, 2009, 58(7): 4567-4572.doi:10.7498/aps.58.4567 |
[18] |
Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Ma Jun.Density functional theory study of [Mg(NH2)2]n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(8): 4866-4874.doi:10.7498/aps.57.4866 |
[19] |
Song Qing-Gong, Jiang En-Yong, Pei Hai-Lin, Kang Jian-Hai, Guo Ying.First principles computational study on the stability of Li ion-vacancy two-dimensional ordered structures in intercalation compounds LixTiS2. Acta Physica Sinica, 2007, 56(8): 4817-4822.doi:10.7498/aps.56.4817 |
[20] |
He Kai-Hua, Zheng Guang, Lü Tao, Chen Gang, Ji Guang-Fu.Effect of high pressures on structural, electronic and optical properties of BN nanotube. Acta Physica Sinica, 2006, 55(6): 2908-2913.doi:10.7498/aps.55.2908 |