[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] |
Cheng Chao, Wang Xun, Sun Jia-Xing, Cao Chao-Ming, Ma Yun-Li, Liu Yan-Xia.Electronic structure calculation of Cr content effect on corrosion resistance of Ti-Nb-Cr alloy. Acta Physica Sinica, 2018, 67(19): 197101.doi:10.7498/aps.67.20180956 |
[4] |
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 |
[5] |
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 |
[6] |
Wen Ping, Li Chun-Fu, Zhao Yi, Zhang Feng-Chun, Tong Li-Hua.First principles calculation of occupancy, bonding characteristics and alloying effect of Cr, Mo, Ni in bulk α-Fe?. Acta Physica Sinica, 2014, 63(19): 197101.doi:10.7498/aps.63.197101 |
[7] |
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 |
[8] |
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 |
[9] |
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 |
[10] |
Zhou Ping, Wang Xin-Qiang, Zhou Mu, Xia Chuan-Hui, Shi Ling-Na, Hu Cheng-Hua.First-principles study of pressure induced phase transition, electronic structure and elastic properties of CdS. Acta Physica Sinica, 2013, 62(8): 087104.doi:10.7498/aps.62.087104 |
[11] |
Wang Bin, Liu Ying, Ye Jin-Wen.First-principle calculations of elastic, electronic and thermodynamic properties of TiC under high pressure. Acta Physica Sinica, 2012, 61(18): 186501.doi:10.7498/aps.61.186501 |
[12] |
Sun Wei-Feng, Zheng Xiao-Xia.First-principles study of interface relaxation effects on interface structure, band structure and optical property of InAs/GaSb superlattices. Acta Physica Sinica, 2012, 61(11): 117301.doi:10.7498/aps.61.117301 |
[13] |
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 |
[14] |
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 |
[15] |
Li Ai-Hong, Mu Yan-Qing, Yang Wei-Ming, Hou Hua, Han Pei-De, Zhang Su-Ying, Huang Zhi-Wei, Zhao Yu-Hong.First principles study on substitution behavior and alloying effects of Nb in Ni3Al. Acta Physica Sinica, 2011, 60(4): 047103.doi:10.7498/aps.60.047103 |
[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] |
Liu Jun-Min, Sun Li-Zhong, Chen Yuan-Ping, Zhang Kai-Wang, Yuan Hui-Qiu, Zhong Jian-Xin.Electronic structure and bonding mechanism of La-Ir-Si: A first-principles study. Acta Physica Sinica, 2009, 58(11): 7826-7832.doi:10.7498/aps.58.7826 |
[19] |
Xu Xiao-Guang, Wang Chun-Zhong, Liu Wei, Meng Xing, Sun Yuan, Chen Gang.Ab initio study of the effects of Mg doping on electronic structure of Li(Co , Al)O2. Acta Physica Sinica, 2005, 54(1): 313-316.doi:10.7498/aps.54.313 |
[20] |
Xu Xiao-Guang, Wei Ying-Jin, Meng Xing, Wang Chun-Zhong, Huang Zu-Fei, Chen Gang.Ab initio study of the effects of Mg, Al dopingon the electronic structure of LiCoO2. Acta Physica Sinica, 2004, 53(1): 210-213.doi:10.7498/aps.53.210 |