[1] |
Li Qiao-Li, Li Shen-Shen, Xiao Ji-Jun, Chen Zhao-Xu.First-principles study on the structure and stability of (H2dabco)[K(ClO4)3] under hydrostatic pressure. Acta Physica Sinica, 2024, 73(14): 143101.doi:10.7498/aps.73.20240477 |
[2] |
Zhang Shuo-Xin, Liu Shi-Yu, Yan Da-Li, Yu Qian, Ren Hai-Tao, Yu Bin, Li De-Jun.First-principles study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions. Acta Physica Sinica, 2021, 70(11): 117102.doi:10.7498/aps.70.20210191 |
[3] |
Li Jun, Liu Li-Sheng, Xu Shuang, Zhang Jin-Yong.Mechanical, electronic properties and deformation mechanisms of Ti3B4under uniaxial compressions: a first-principles calculation. Acta Physica Sinica, 2020, 69(4): 043102.doi:10.7498/aps.69.20191194 |
[4] |
Hu Xue-Lan, Lu Rui-Zhi, Wang Zhi-Long, Wang Ya-Ru.First-principles study on effect of Re on micro structure and mechanical properties of Ni3Al intermetallics. Acta Physica Sinica, 2020, 69(10): 107101.doi:10.7498/aps.69.20200097 |
[5] |
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 |
[6] |
Fu Zheng-Hong, Li Ting, Shan Mei-Le, Guo Kang, Gou Guo-Qing.Effect of H on elastic properties of Mg2Si by the first principles calculation. Acta Physica Sinica, 2019, 68(17): 177102.doi:10.7498/aps.68.20190368 |
[7] |
Liu Ru-Lin, Fang Liang, Hao Yue, Chi Ya-Qing.Density functional theory calculation of diffusion mechanism of intrinsic defects in rutile TiO2. Acta Physica Sinica, 2018, 67(17): 176101.doi:10.7498/aps.67.20180818 |
[8] |
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 |
[9] |
Xue Li, Ren Yi-Ming.The first-principles study of electrical and thermoelectric properties of CuGaTe2 and CuInTe2. Acta Physica Sinica, 2016, 65(15): 156301.doi:10.7498/aps.65.156301 |
[10] |
Pan Feng-Chun, Lin Xue-Ling, Chen Huan-Ming.Electronic structure and optical properties of C doped rutile TiO2: the first-principles calculations. Acta Physica Sinica, 2015, 64(22): 224218.doi:10.7498/aps.64.224218 |
[11] |
Xie Zhi, Cheng Wen-Dan.First-principles study of electronic structure and optical properties of TiO2 nanotubes. Acta Physica Sinica, 2014, 63(24): 243102.doi:10.7498/aps.63.243102 |
[12] |
Cheng Xu-Dong, Wu Hai-Xin, Tang Xiao-Lu, Wang Zhen-You, Xiao Rui-Chun, Huang Chang-Bao, Ni You-Bao.First principles study on the electronic structures and optical properties of Na2Ge2Se5. Acta Physica Sinica, 2014, 63(18): 184208.doi:10.7498/aps.63.184208 |
[13] |
Zeng Xiao-Bo, Zhu Xiao-Ling, Li De-Hua, Chen Zhong-Jun, Ai Ying-Wei.First-principles calculations of the mechanical properties of IrB and IrB2. Acta Physica Sinica, 2014, 63(15): 153101.doi:10.7498/aps.63.153101 |
[14] |
Dai Yun-Ya, Yang Li, Peng Shu-Ming, Long Xing-Gui, Zhou Xiao-Song, Zu Xiao-Tao.First-principles calculation for mechanical properties of metal dihydrides. Acta Physica Sinica, 2012, 61(10): 108801.doi:10.7498/aps.61.108801 |
[15] |
Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin.First principles study of the uniaxial compressive strength of bct-C4 carbon allotrope. Acta Physica Sinica, 2012, 61(9): 093104.doi:10.7498/aps.61.093104 |
[16] |
Li De-Hua, Su Wen-Jin, Zhu Xiao-Ling.First-principles calculations for the mechanical properties of BC5. Acta Physica Sinica, 2012, 61(2): 023103.doi:10.7498/aps.61.023103 |
[17] |
Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin.First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring. Acta Physica Sinica, 2012, 61(4): 043103.doi:10.7498/aps.61.043103 |
[18] |
Yu Ben-Hai, Liu Mo-Lin, Chen Dong.First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs. Acta Physica Sinica, 2011, 60(8): 087105.doi:10.7498/aps.60.087105 |
[19] |
He Jie, Chen Jun, Wang Xiao-Zhong, Lin Li-Bin.The first principles study on mechanical propertiesof He doped grain boundary of Al. Acta Physica Sinica, 2011, 60(7): 077104.doi:10.7498/aps.60.077104 |
[20] |
Liu Na-Na, Song Ren-Bo, Sun Han-Ying, Du Da-Wei.The electronic structure and thermodynamic properties of Mg2Sn from first-principles calculations. Acta Physica Sinica, 2008, 57(11): 7145-7150.doi:10.7498/aps.57.7145 |