[1] |
Peng Shu-Ping, Huang Xu-Dong, Liu Qian, Ren Peng, Wu Dan, Fan Zhi-Qiang.First-principles study of single-molecule-structure determination of dithienoborepin isomers. Acta Physica Sinica, 2023, 72(5): 058501.doi:10.7498/aps.72.20221973 |
[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] |
Wang Kun, Qiao Ying-Jie, Zhang Xiao-Hong, Wang Xiao-Dong, Zheng Ting, Bai Cheng-Ying, Zhang Yi-Ming, Du Shi-Yu.First-principles study of effect of ideal tensile/shear strain on chemical bond length and charge density distribution of U3Si2. Acta Physica Sinica, 2022, 71(22): 227102.doi:10.7498/aps.71.20221210 |
[4] |
Liang Fei, Lin Zhe-Shuai, Wu Yi-Cheng.First principle study of nonlinear optical crystals. Acta Physica Sinica, 2018, 67(11): 114203.doi:10.7498/aps.67.20180189 |
[5] |
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 |
[6] |
Rao Xue, Wang Ru-Zhi, Cao Jue-Xian, Yan Hui.First-principles calculation of doped GaN/AlN superlattices. Acta Physica Sinica, 2015, 64(10): 107303.doi:10.7498/aps.64.107303 |
[7] |
Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua.Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica, 2015, 64(3): 033101.doi:10.7498/aps.64.033101 |
[8] |
Wang Jiang-Duo, Dai Jian-Qing, Song Yu-Min, Zhang Hu, Niu Zhi-Hui.First-principles study of the lattice dynamics, dielectric and piezoelectric response in BaTiO3/SrTiO3 (1:1) superlattice. Acta Physica Sinica, 2014, 63(12): 126301.doi:10.7498/aps.63.126301 |
[9] |
Xie Xiao-Dong, Hao Yu-Ying, Zhang Ri-Guang, Wang Bao-Jun.Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory. Acta Physica Sinica, 2012, 61(12): 127201.doi:10.7498/aps.61.127201 |
[10] |
Hu Xiao-Ying, Tian Hong-Wei, Song Li-Jun, Zhu Pin-Wen, Qiao Liang.First-prinicples study of Li-N and Li-2N codoped p-type ZnO. Acta Physica Sinica, 2012, 61(4): 047102.doi:10.7498/aps.61.047102 |
[11] |
Dou Jun-Qing, Kang Xue-Ya, Tuerdi Wumair, Hua Ning, Han Ying.The first principles and experimental study on Mn-doped LiFePO4. Acta Physica Sinica, 2012, 61(8): 087101.doi:10.7498/aps.61.087101 |
[12] |
Ma Guo-Jia, Zhu Jia-Qi, Gong Shui-Li, Gao Wei.First principles studies of nitrogen doped tetrahedral amorphous carbon. Acta Physica Sinica, 2011, 60(2): 027104.doi:10.7498/aps.60.027104 |
[13] |
Li Qi, Fan Guang-Han, Xiong Wei-Ping, Zhang Yong.First-principles calculations of ZnO polar surfaces and N adsorption mechanism. Acta Physica Sinica, 2010, 59(6): 4170-4177.doi:10.7498/aps.59.4170 |
[14] |
Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Zheng Xin, Fang Yu-Chao, Gao Tao.First-pricinples design on atomic scale for new lightweight hydrogen storage materials. Acta Physica Sinica, 2009, 58(7): 4853-4861.doi:10.7498/aps.58.4853 |
[15] |
Yang Chong, Yang Chun.First-principles study of atomic and electronic structures of the silicon oxide clusters on Si(001) surfaces. Acta Physica Sinica, 2009, 58(8): 5362-5369.doi:10.7498/aps.58.5362 |
[16] |
Zhu Guo-Liang, Shu Da, Dai Yong-Bing, Wang Jun, Sun Bao-De.First principles study on substitution behaviour of Si in TiAl3. Acta Physica Sinica, 2009, 58(13): 210-S215.doi:10.7498/aps.58.210 |
[17] |
Zhang Ji-Hua, Ding Jian-Wen, Lu Zhang-Hui.First-principles study of electrical structures and optical properties of Co:MgF2 crystal. Acta Physica Sinica, 2009, 58(3): 1901-1907.doi:10.7498/aps.58.1901 |
[18] |
Chen Kun, Fan Guang-Han, Zhang Yong.First principles study of optical properties of wurtzite ZnO with Mn-doping. Acta Physica Sinica, 2008, 57(2): 1054-1060.doi:10.7498/aps.57.1054 |
[19] |
Dang Hong-Li, Wang Chong-Yu, Yu Tao.First-principles investigation on alloying effect of Nb and Mo in γ-TiAl. Acta Physica Sinica, 2007, 56(5): 2838-2844.doi:10.7498/aps.56.2838 |
[20] |
Zeng Zhen-Hua, Deng Hui-Qiu, Li Wei-Xue, Hu Wang-Yu.Density function theory calculation of oxygen adsorption on Au(111) surface. Acta Physica Sinica, 2006, 55(6): 3157-3164.doi:10.7498/aps.55.3157 |