[1] |
Li Ya-Sha, Sun Lin-Xiang, Zhou Xiao, Chen Kai, Wang Hui-Yao.Structure and excitation characteristics of C5F10O under external electric field based on density functional theory. Acta Physica Sinica, 2020, 69(1): 013101.doi:10.7498/aps.69.20191455 |
[2] |
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 |
[3] |
Li Ya-Sha, Xie Yun-Long, Huang Tai-Huan, Xu Cheng, Liu Guo-Cheng.Molecular structure and properties of salt cross-linked polyethylene under external electric field based on density functional theory. Acta Physica Sinica, 2018, 67(18): 183101.doi:10.7498/aps.67.20180808 |
[4] |
Jiang Yuan-Qi, Peng Ping.Electronic structures of stable Cu-centered Cu-Zr icosahedral clusters studied by density functional theory. Acta Physica Sinica, 2018, 67(13): 132101.doi:10.7498/aps.67.20180296 |
[5] |
Sun Jian-Ping, Zhou Ke-Liang, Liang Xiao-Dong.Density functional study on the adsorption characteristics of O, O2, OH, and OOH of B-, P-doped, and B, P codoped graphenes. Acta Physica Sinica, 2016, 65(1): 018201.doi:10.7498/aps.65.018201 |
[6] |
Hu Cui-E, Zeng Zhao-Yi, Cai Ling-Cang.Dynamic stability of Zr under high pressure and high temperature. Acta Physica Sinica, 2015, 64(4): 046401.doi:10.7498/aps.64.046401 |
[7] |
Sun Jian-Ping, Miao Ying-Meng, Cao Xiang-Chun.Density functional theory studies of O2 and CO adsorption on the graphene doped with Pd. Acta Physica Sinica, 2013, 62(3): 036301.doi:10.7498/aps.62.036301 |
[8] |
Song Jian, Li Feng, Deng Kai-Ming, Xiao Chuan-Yun, Kan Er-Jun, Lu Rui-Feng, Wu Hai-Ping.Density functional study on the stability and electronic structure of single layer Si6H4Ph2. Acta Physica Sinica, 2012, 61(24): 246801.doi:10.7498/aps.61.246801 |
[9] |
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 |
[10] |
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 |
[11] |
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 |
[12] |
Cao Qing-Song, Deng Kai-Ming, Chen Xuan, Tang Chun-Mei, Huang De-Cai.Density functional study on the geometric and electronic properties of MC20F20 (M=Li, Na, Be, Mg). Acta Physica Sinica, 2009, 58(3): 1863-1869.doi:10.7498/aps.58.1863 |
[13] |
Qi Kai-Tian, Yang Chuan-Lu, Li Bing, Zhang Yan, Sheng Yong.Density functional theory study on TinLa(n=1—7) clusters. Acta Physica Sinica, 2009, 58(10): 6956-6961.doi:10.7498/aps.58.6956 |
[14] |
Huang Liang-Feng, Li Yan-Ling, Ni Mei-Yan, Wang Xian-Long, Zhang Guo-Ren, Zeng Zhi.Lattice dynamics of hydrogen-substituted graphene systems. Acta Physica Sinica, 2009, 58(13): 306-S312.doi:10.7498/aps.58.306 |
[15] |
Tang Chun-Mei, Chen Xuan, Deng Kai-Ming, Hu Feng-Lan, Huang De-Cai, Xia Hai-Yan.The evolution of the structure and electronic properties of the fullerene derivatives C60(CF3)n(n=2, 4, 6, 10): A density functional calculation. Acta Physica Sinica, 2009, 58(4): 2675-2679.doi:10.7498/aps.58.2675 |
[16] |
Jiao Yu-Qiu, Zhao Kun, Lu Gui-Wu.Density functional theory studies on spectral properties of H3PAuPh and (H3PAu)2(1,4-C6H4)2. Acta Physica Sinica, 2008, 57(3): 1592-1598.doi:10.7498/aps.57.1592 |
[17] |
Wang Hui, Feng Min, Cao Xue-Wei, Wang Yu-Fang, Jin Qing-Hua, Ding Da-Tong, Lan Guo-Xiang.Lattice dynamics of single wall BC3 nanotubes. Acta Physica Sinica, 2008, 57(8): 5143-5150.doi:10.7498/aps.57.5143 |
[18] |
Mao Hua-Ping, Yang Lan-Rong, Wang Hong-Yan, Zhu Zheng-He, Tang Yong-Jian.Calculation of ionization potential and geometry of small yttrium metal clusters. Acta Physica Sinica, 2005, 54(11): 5126-5129.doi:10.7498/aps.54.5126 |
[19] |
Zhao Ming-Wen, Xia Yue-Yuan, Ma Yu-Chen, Liu Xiang-Dong, Ying Min-Ju.. Acta Physica Sinica, 2002, 51(11): 2440-2445.doi:10.7498/aps.51.2440 |
[20] |
TONG HONG-YONG, GU MU, TANG XUE-FENG, LIANG LING, YAO MING-ZHEN.ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY. Acta Physica Sinica, 2000, 49(8): 1545-1549.doi:10.7498/aps.49.1545 |