[1] |
Yu Yue, Yang Heng-Yu, Zhou Wu-Xing, Ouyang Tao, Xie Guo-Feng.First-principles study of thermoelectric performance of monolayer Ge2X4S2(X= P, As). Acta Physica Sinica, 2023, 72(7): 077201.doi:10.7498/aps.72.20222244 |
[2] |
Dong Xiao.Density functional theory on reaction mechanism between p-doped LiNH2clusters and LiH and a new hydrogen storage and desorption mechanism. Acta Physica Sinica, 2023, 72(15): 153101.doi:10.7498/aps.72.20230374 |
[3] |
Wu Hong-Fen, Feng Pan-Jun, Zhang Shuo, Liu Da-Peng, Gao Miao, Yan Xun-Wang.First-principles study of Fe atom adsorbed biphenylene monolayer. Acta Physica Sinica, 2022, 71(3): 036801.doi:10.7498/aps.71.20211631 |
[4] |
.First principles study of Fe atom adsorbed biphenylene monolayer. Acta Physica Sinica, 2021, (): .doi:10.7498/aps.70.20211631 |
[5] |
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 |
[6] |
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 |
[7] |
Zhang Wei, Chen Kai-Bin, Chen Zhen-Dong.First-principles study on Jahn-Teller effect in Cr monolayer film. Acta Physica Sinica, 2018, 67(23): 237301.doi:10.7498/aps.67.20181669 |
[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] |
Lu Tao, Wang Jin, Fu Xu, Xu Biao, Ye Fei-Hong, Mao Jin-Bin, Lu Yun-Qing, Xu Ji.Theoretical calculation of the birefringence of poly-methyl methacrylate by using the density functional theory and molecular dynamics method. Acta Physica Sinica, 2016, 65(21): 210301.doi:10.7498/aps.65.210301 |
[10] |
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 |
[11] |
Chen Jia-Hua, Liu En-Ke, Li Yong, Qi Xin, Liu Guo-Dong, Luo Hong-Zhi, Wang Wen-Hong, Wu Guang-Heng.First-principles investigations on tetragonal distortion, electronic structure, magnetism, and phonon dispersion of Ga2XCr (X = Mn, Fe, Co, Ni, Cu) Heusler alloys. Acta Physica Sinica, 2015, 64(7): 077104.doi:10.7498/aps.64.077104 |
[12] |
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 |
[13] |
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 |
[14] |
Mang Chao-Yong, Gou Gao-Zhang, Liu Cai-Ping, Wu Ke-Chen.Density functional study on chirospectra of bruguierols. Acta Physica Sinica, 2011, 60(4): 043101.doi:10.7498/aps.60.043101 |
[15] |
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 |
[16] |
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 |
[17] |
Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming.Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica, 2010, 59(3): 1707-1711.doi:10.7498/aps.59.1707 |
[18] |
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 |
[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] |
Ye Zhen-Cheng, Cai Jun, Zhang Shu-Ling, Liu Hong-Lai, Hu Ying.Studies on the density profiles of square-well chain fluid confined in a slit pore by density functional theory. Acta Physica Sinica, 2005, 54(9): 4044-4052.doi:10.7498/aps.54.4044 |