[1] |
Zhou Jia-Jian, Zhang Yu-Wen, He Chao-Yu, Ouyang Tao, Li Jin, Tang Chao.First-principles study of structure prediction and electronic properties of two-dimensional SiP2allotropes. Acta Physica Sinica, 2022, 71(23): 236101.doi:10.7498/aps.71.20220853 |
[2] |
Zhang Ying, Liu Chun-Sheng.Theoretical study of optical and electronic properties of silicether/graphether heterostructure. Acta Physica Sinica, 2021, 70(12): 123102.doi:10.7498/aps.70.20202193 |
[3] |
Liu Zi-Yuan, Pan Jin-Bo, Zhang Yu-Yang, Du Shi-Xuan.First principles calculation of two-dimensional materials at an atomic scale. Acta Physica Sinica, 2021, 70(2): 027301.doi:10.7498/aps.70.20201636 |
[4] |
Wang Yan, Chen Nan-Di, Yang Chen, Zeng Zhao-Yi, Hu Cui-E, Chen Xiang-Rong.Thermoelectric transport properties of two-dimensional materialsXTe2(X= Pd, Pt) via first-principles calculations. Acta Physica Sinica, 2021, 70(11): 116301.doi:10.7498/aps.70.20201939 |
[5] |
Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei.Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica, 2019, 68(16): 169101.doi:10.7498/aps.68.20182230 |
[6] |
Zuo Bo-Min, Yuan Jian-Mei, Feng Zhi, Mao Yu-Liang.First-principles study of five isomers of two-dimensional GeSe under in-plane strain. Acta Physica Sinica, 2019, 68(11): 113103.doi:10.7498/aps.68.20182266 |
[7] |
Yan Xiao-Tong, Hou Yu-Hua, Zheng Shou-Hong, Huang You-Lin, Tao Xiao-Ma.First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li2CoSiO4serving as cathode material for Li-ion batteries. Acta Physica Sinica, 2019, 68(18): 187101.doi:10.7498/aps.68.20190503 |
[8] |
Huang Bing-Quan, Zhou Tie-Ge, Wu Dao-Xiong, Zhang Zhao-Fu, Li Bai-Kui.Properties of vacancies and N-doping in monolayer g-ZnO: First-principles calculation and molecular orbital theory analysis. Acta Physica Sinica, 2019, 68(24): 246301.doi:10.7498/aps.68.20191258 |
[9] |
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 |
[10] |
Wu Li-Jun, Sui Qiang-Tao, Zhang Duo, Zhang Lin, Qi Yang.Computational study of structures and electronic properties of SimGen (m+n=9) clusters. Acta Physica Sinica, 2015, 64(4): 042102.doi:10.7498/aps.64.042102 |
[11] |
Peng Jun-Hui, Zeng Qing-Feng, Xie Cong-Wei, Zhu Kai-Jin, Tan Jun-Hua.High-pressure structure prediction of Hf-C system and first-principle simulation of their electronic properties. Acta Physica Sinica, 2015, 64(23): 236102.doi:10.7498/aps.64.236102 |
[12] |
Deng Jiao-Jiao, Liu Bo, Gu Mu, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen.First principles calculation of electronic structures and optical properties for -CuX(X = Cl, Br, I). Acta Physica Sinica, 2012, 61(3): 036105.doi:10.7498/aps.61.036105 |
[13] |
Wang Zhi-Gang, Zhang Yang, Wen Yu-Hua, Zhu Zi-Zhong.First-principles calculation of structural stability and electronic properties of ZnO atomic chains. Acta Physica Sinica, 2010, 59(3): 2051-2056.doi:10.7498/aps.59.2051 |
[14] |
Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming.Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica, 2010, 59(3): 1707-1711.doi:10.7498/aps.59.1707 |
[15] |
Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai.Effect of Nb on electronic structure of NiTi intermetallic compound: A first-principles study. Acta Physica Sinica, 2010, 59(1): 515-520.doi:10.7498/aps.59.515 |
[16] |
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 |
[17] |
Lü Quan, Huang Wei-Qi, Wang Xiao-Yun, Meng Xiang-Xiang.The first-principle calculations and analysis on density of states of silion plane (111) formed by nitrogen film. Acta Physica Sinica, 2010, 59(11): 7880-7884.doi:10.7498/aps.59.7880 |
[18] |
Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai.Effect of Nb doping on electronic structure of TiO2/NiTi interface: A first-principle study. Acta Physica Sinica, 2008, 57(12): 7794-7799.doi:10.7498/aps.57.7794 |
[19] |
Jing Qun, Zhang Jun, Wang Qing-Lin, Luo You-Hua.First principles study of lowest energy structures and electronic properties of GenB(n=12—19) clusters. Acta Physica Sinica, 2007, 56(8): 4477-4483.doi:10.7498/aps.56.4477 |
[20] |
Ge Gui-Xian, Jing Qun, Yang Zhi, Yan Yu-Li, Lei Xue-Ling, Zhao Wen-Jie, Wang Qing-Lin, Luo You-Hua.First-principles study of the lowest energy structures and electronic properties of NaBen (n=1—12) clusters. Acta Physica Sinica, 2006, 55(9): 4548-4552.doi:10.7498/aps.55.4548 |