[1] |
Peng Shu-Ping, Huang Xu-Dong, Liu Qian, Ren Peng, Wu Dan, Fan Zhi-Qiang.First-principles study of single-molecule-structure determination of dithienoborepin isomers. Acta Physica Sinica, 2023, 72(5): 058501.doi:10.7498/aps.72.20221973 |
[2] |
Luo Ya, Zhang Yun, Liang Jin-Ling, Liu Lin-Feng.First-principles study of Cu:Fe:Mg:LiNbO3crystals. Acta Physica Sinica, 2020, 69(5): 054205.doi:10.7498/aps.69.20191799 |
[3] |
Xuan Shu-Ke.First principles studies on molecular structure and electronic properties of K- and Ba-codoped phenanthrene. Acta Physica Sinica, 2017, 66(23): 237401.doi:10.7498/aps.66.237401 |
[4] |
Zhang Yun, Wang Xue-Wei, Bai Hong-Mei.First-principles study on the electronic structures and the absorption spectra of In: Mn: LiNbO3 crystals. Acta Physica Sinica, 2017, 66(2): 024208.doi:10.7498/aps.66.024208 |
[5] |
Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua.Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica, 2015, 64(3): 033101.doi:10.7498/aps.64.033101 |
[6] |
Tan Xing-Yi, Wang Jia-Heng, Zhu Yi-Yi, Zuo An-You, Jin Ke-Xin.First-principles calculations of phosphorene doped with carbon, oxygen and sulfur. Acta Physica Sinica, 2014, 63(20): 207301.doi:10.7498/aps.63.207301 |
[7] |
Hu Xiao-Ying, Tian Hong-Wei, Song Li-Jun, Zhu Pin-Wen, Qiao Liang.First-prinicples study of Li-N and Li-2N codoped p-type ZnO. Acta Physica Sinica, 2012, 61(4): 047102.doi:10.7498/aps.61.047102 |
[8] |
Wang Yin, Feng Qing, Wang Wei-Hua, Yue Yuan-Xia.First-principles study on the electronic and optical property of C-Zn co-doped anatase TiO2. Acta Physica Sinica, 2012, 61(19): 193102.doi:10.7498/aps.61.193102 |
[9] |
Tang Chun-Mei, Guo Wei, Zhu Wei-Hua, Liu Ming-Yi, Zhang Ai-Mei, Gong Jiang-Feng, Wang Hui.Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni). Acta Physica Sinica, 2012, 61(2): 026101.doi:10.7498/aps.61.026101 |
[10] |
Liu Feng-Li, Jiang Gang, Bai Li-Na, Kong Fan-Jie.First-principles study on the electronic structures of diadochic compounds Bi2Te3- x Sex(x ≤3). Acta Physica Sinica, 2011, 60(3): 037104.doi:10.7498/aps.60.037104 |
[11] |
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 |
[12] |
Tang Xin, Zhang Qing-Yu, Lü Hai-Feng, Pu Chun-Ying.First-principles study on the electronic structures and structural stability of Cd-doped ZnO. Acta Physica Sinica, 2011, 60(3): 037101.doi:10.7498/aps.60.037101 |
[13] |
Luo Li-Jin, Zhong Chong-Gui, Jiang Xue-Fan, Fang Jing-Huai, Jiang Qing.A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni2MnSi Heusler alloy. Acta Physica Sinica, 2010, 59(1): 521-526.doi:10.7498/aps.59.521 |
[14] |
Yang Chong, Yang Chun.First-principles study of atomic and electronic structures of the silicon oxide clusters on Si(001) surfaces. Acta Physica Sinica, 2009, 58(8): 5362-5369.doi:10.7498/aps.58.5362 |
[15] |
Liu Qiang, Cheng Xin-Lu, Fan Yong-Heng, Yang Xiang-Dong.First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N. Acta Physica Sinica, 2009, 58(4): 2684-2691.doi:10.7498/aps.58.2684 |
[16] |
Song Jiu-Xu, Yang Yin-Tang, Liu Hong-Xia, Zhang Zhi-Yong.First-principles study of the electonic structure of nitrogen-doped silicon carbide nanotubes. Acta Physica Sinica, 2009, 58(7): 4883-4887.doi:10.7498/aps.58.4883 |
[17] |
Zhu Guo-Liang, Shu Da, Dai Yong-Bing, Wang Jun, Sun Bao-De.First principles study on substitution behaviour of Si in TiAl3. Acta Physica Sinica, 2009, 58(13): 210-S215.doi:10.7498/aps.58.210 |
[18] |
Gao Wei, Zhu Jia-Qi, Niu Li, Han Jie-Cai, Dai Bao-Chang.Ab initio structural simulation and electronic structure of amorphous carbon. Acta Physica Sinica, 2008, 57(1): 398-404.doi:10.7498/aps.57.398 |
[19] |
Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun.First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365.doi:10.7498/aps.56.5359 |
[20] |
Dang Hong-Li, Wang Chong-Yu, Yu Tao.First-principles investigation on alloying effect of Nb and Mo in γ-TiAl. Acta Physica Sinica, 2007, 56(5): 2838-2844.doi:10.7498/aps.56.2838 |