[1] |
Yan Zhi, Fang Cheng, Wang Fang, Xu Xiao-Hong.First-principles calculations of structural and magnetic properties of SmCo3alloys doped with transition metal elements. Acta Physica Sinica, 2024, 73(3): 037502.doi:10.7498/aps.73.20231436 |
[2] |
Yang Hai-Lin, Chen Qi-Li, Gu Xing, Lin Ning.First-principles calculations of O-atom diffusion on fluorinated graphene. Acta Physica Sinica, 2023, 72(1): 016801.doi:10.7498/aps.72.20221630 |
[3] |
Ding Li-Jie, Zhang Xiao-Tian, Guo Xin-Yi, Xue Yang, Lin Chang-Qing, Huang Dan.First-principles study of SrSnO3as transparent conductive oxide. Acta Physica Sinica, 2023, 72(1): 013101.doi:10.7498/aps.72.20221544 |
[4] |
Yang Shun-Jie, Li Chun-Mei, Zhou Jin-Ping.First-principles study of magnetic disordering and alloying effects on phase stability and elastic constants of Co2CrZ(Z= Ga, Si, Ge) alloys. Acta Physica Sinica, 2022, 71(10): 106201.doi:10.7498/aps.71.20212254 |
[5] |
Chen Guang-Ping, Yang Jin-Ni, Qiao Chang-Bing, Huang Lu-Jun, Yu Jing.First-principles calculations of local structure and electronic properties of Er3+-doped TiO2. Acta Physica Sinica, 2022, 71(24): 246102.doi:10.7498/aps.71.20221847 |
[6] |
Li Tian-Jing, Cao Xiu-Xia, Tang Shi-Hui, He Lin, Meng Chuan-Min.Crystal-orientation effects of the optical extinction in shocked Al2O3: a first-principles investigation. Acta Physica Sinica, 2020, 69(4): 046201.doi:10.7498/aps.69.20190955 |
[7] |
Wang Qi, Tang Fa-Wei, Hou Chao, Lü Hao, Song Xiao-Yan.First-principles calculations of solute-segreagtion of W-In alloys at grain boundaries. Acta Physica Sinica, 2019, 68(7): 077101.doi:10.7498/aps.68.20190056 |
[8] |
Hu Qian-Ku, Hou Yi-Ming, Wu Qing-Hua, Qin Shuang-Hong, Wang Li-Bo, Zhou Ai-Guo.Theoretical calculations of stabilities and properties of transition metal borocarbidesTM3B3C andTM4B3C2compound. Acta Physica Sinica, 2019, 68(9): 096201.doi:10.7498/aps.68.20190158 |
[9] |
Zheng Lu-Min, Zhong Shu-Ying, Xu Bo, Ouyang Chu-Ying.First-principles study of rare-earth-doped cathode materials Li2MnO3in Li-ion batteries. Acta Physica Sinica, 2019, 68(13): 138201.doi:10.7498/aps.68.20190509 |
[10] |
Wang Yan, Cao Qian-Hui, Hu Cui-E, Zeng Zhao-Yi.First-principles calculations of high pressure phase transition of Ce-La-Th alloy. Acta Physica Sinica, 2019, 68(8): 086401.doi:10.7498/aps.68.20182128 |
[11] |
Chen Mei-Na, Zhang Lei, Gao Hui-Ying, Xuan Yan, Ren Jun-Feng, Lin Zi-Jing.DFT+U calculation of Sm3+ and Sr2+ co-doping effect on performance of CeO2-based electrolyte. Acta Physica Sinica, 2018, 67(8): 088202.doi:10.7498/aps.67.20172748 |
[12] |
Tang Shi-Hui, Cao Xiu-Xia, He Lin, Zhu Wen-Jun.Effects of vacancy point defects and phase transitions on optical properties of shocked Al2O3. Acta Physica Sinica, 2016, 65(14): 146201.doi:10.7498/aps.65.146201 |
[13] |
Ye Hong-Jun, Wang Da-Wei, Jiang Zhi-Jun, Cheng Sheng, Wei Xiao-Yong.Ferroelectric phase transition of perovskite SnTiO3 based on the first principles. Acta Physica Sinica, 2016, 65(23): 237101.doi:10.7498/aps.65.237101 |
[14] |
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 |
[15] |
Tan Xing-Yi, Jin Ke-Xin, Chen Chang-Le, Zhou Chao-Chao.Electronic structure of YFe2B2by first-principles calculation. Acta Physica Sinica, 2010, 59(5): 3414-3417.doi:10.7498/aps.59.3414 |
[16] |
Ding Hang-Chen, Shi Si-Qi, Jiang Ping, Tang Wei-Hua.First-principles investigation on the phase transitions of BiFeO3. Acta Physica Sinica, 2010, 59(12): 8789-8793.doi:10.7498/aps.59.8789 |
[17] |
Zhang Hui, Liu Yong-Jun, Pan Li-Hua, Zhang Yu.First-principles study of Co doped BiFeO3. Acta Physica Sinica, 2009, 58(10): 7141-7146.doi:10.7498/aps.58.7141 |
[18] |
Liu Li-Hua, Zhang Ying, Lü Guang-Hong, Deng Sheng-Hua, Wang Tian-Min.First-principles study of the effects of Sr segregated on Al grain boundary. Acta Physica Sinica, 2008, 57(7): 4428-4433.doi:10.7498/aps.57.4428 |
[19] |
Ming Xing, Fan Hou-Gang, Hu Fang, Wang Chun-Zhong, Meng Xing, Huang Zu-Fei, Chen Gang.First-principles study on the electronic structures of spin-Peierls compound GeCuO3. Acta Physica Sinica, 2008, 57(4): 2368-2373.doi:10.7498/aps.57.2368 |
[20] |
Gong Chang-Wei, Wang Yi-Nong, Yang Da-Zhi.Ab initio study of the martensitic transformation of NiTi shape memory alloys. Acta Physica Sinica, 2006, 55(6): 2877-2881.doi:10.7498/aps.55.2877 |