[1] |
Lü Chang-Wei, Wang Chen-Ju, Gu Jian-Bing.First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure. Acta Physica Sinica, 2019, 68(7): 077102.doi:10.7498/aps.68.20182030 |
[2] |
Fu Xian-Kai, Chen Wan-Qi, Jiang Zhong-Sheng, Yang Bo, Zhao Xiang, Zuo Liang.First-principles investigation on elastic, electronic, and optical properties of Ti3O5. Acta Physica Sinica, 2019, 68(20): 207301.doi:10.7498/aps.68.20190664 |
[3] |
Hu Jie-Qiong, Xie Ming, Chen Jia-Lin, Liu Man-Men, Chen Yong-Tai, Wang Song, Wang Sai-Bei, Li Ai-Kun.First principles study of electronic and elastic properties of Ti3AC2 (A = Si, Sn, Al, Ge) phases. Acta Physica Sinica, 2017, 66(5): 057102.doi:10.7498/aps.66.057102 |
[4] |
Liu Bo, Wang Xuan-Jun, Bu Xiao-Yu.First principles investigations of structural, electronic and elastic properties of ammonium perchlorate under high pressures. Acta Physica Sinica, 2016, 65(12): 126102.doi:10.7498/aps.65.126102 |
[5] |
Wang Jin-Rong, Zhu Jun, Hao Yan-Jun, Ji Guang-Fu, Xiang Gang, Zou Yang-Chun.First-principles study of the structural, elastic and electronic properties of RhB under high pressure. Acta Physica Sinica, 2014, 63(18): 186401.doi:10.7498/aps.63.186401 |
[6] |
Li Jian-Hua, Cui Yuan-Shun, Zeng Xiang-Hua, Chen Gui-Bin.Investigations of structural phase transition, electronic structures and optical properties in ZnS. Acta Physica Sinica, 2013, 62(7): 077102.doi:10.7498/aps.62.077102 |
[7] |
Hu Jie-Qiong, Xie Ming, Zhang Ji-Ming, Liu Man-Men, Yang You-Cai, Chen Yong-Tai.First principles study of Au-Sn intermetallic compounds. Acta Physica Sinica, 2013, 62(24): 247102.doi:10.7498/aps.62.247102 |
[8] |
Yan Xiao-Zhen, Kuang Xiao-Yu, Mao Ai-Jie, Kuang Fang-Guang, Wang Zhen-Hua, Sheng Xiao-Wei.First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure. Acta Physica Sinica, 2013, 62(10): 107402.doi:10.7498/aps.62.107402 |
[9] |
Zhao Li-Kai, Zhao Er-Jun, Wu Zhi-Jian.First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides. Acta Physica Sinica, 2013, 62(4): 046201.doi:10.7498/aps.62.046201 |
[10] |
Yu Ben-Hai, Chen Dong.First-principles study on the electronic structure and phase transition of α-, β- and γ-Si3N4. Acta Physica Sinica, 2012, 61(19): 197102.doi:10.7498/aps.61.197102 |
[11] |
Li Xiao-Feng, Liu Zhong-Li, Peng Wei-Min, Zhao A-Ke.Elastic and thermodynamic properties of CaPo under pressure via first-principles calculations. Acta Physica Sinica, 2011, 60(7): 076501.doi:10.7498/aps.60.076501 |
[12] |
Ru Qiang, Hu She-Jun, Zhao Ling-Zhi.First-principles study of the electronic structure and elastic property of Li x FePO4. Acta Physica Sinica, 2011, 60(3): 036301.doi:10.7498/aps.60.036301 |
[13] |
Yang Li-Jun, Chen Hai-Chuan.First-principles calculations of electronic structure, optical and elastic properties of LiGaX2(X=S, Se, Te). Acta Physica Sinica, 2011, 60(1): 014207.doi:10.7498/aps.60.014207 |
[14] |
Ji Zheng-Hua, Zeng Xiang-Hua, Cen Jie-Ping, Tan Ming-Qiu.Electronic structure and phase transformation in ZnSe: An ab initio study. Acta Physica Sinica, 2010, 59(2): 1219-1224.doi:10.7498/aps.59.1219 |
[15] |
Lu Zhi-Peng, Zhu Wen-Jun, Lu Tie-Cheng, Liu Shao-Jun, Cui Xin-Lin, Chen Xiang-Rong.The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations. Acta Physica Sinica, 2010, 59(6): 4303-4312.doi:10.7498/aps.59.4303 |
[16] |
Yang Tian-Xing, Cheng Qiang, Xu Hong-Bin, Wang Yuan-Xu.First-principles study of elastic and electronic properties of several ternary transition-metal carbides. Acta Physica Sinica, 2010, 59(7): 4919-4924.doi:10.7498/aps.59.4919 |
[17] |
Hou Yu-Qing, Zhang Xiao-Dong, Jiang Zhen-Yi.First-principles calculation of structure, electronic and elastic properties of MAlH4(M=Na, K). Acta Physica Sinica, 2010, 59(8): 5667-5671.doi:10.7498/aps.59.5667 |
[18] |
Wang Hai-Yan, Cui Hong-Bao, Li Chang-Yun, Li Xu-Sheng, Wang Kuang-Fei.First-principles studies of the phase transition and thermodynamic properties of AlAs. Acta Physica Sinica, 2009, 58(8): 5598-5603.doi:10.7498/aps.58.5598 |
[19] |
Xu Hong-Bin, Wang Yuan-Xu.First-principles study of low-compressibility of transition-metal Tc and its nitrides TcN,TcN2,TcN3 and TcN4. Acta Physica Sinica, 2009, 58(8): 5645-5652.doi:10.7498/aps.58.5645 |
[20] |
Lu Zhi-Peng, Zhu Wen-Jun, Liu Shao-Jun, Lu Tie-Cheng, Chen Xiang-Rong.Structure phase transition from α to ε in Fe under non-hydrostatic pressure: an ab initio study. Acta Physica Sinica, 2009, 58(3): 2083-2089.doi:10.7498/aps.58.2083 |