[1] |
Peng Jie, Zhang Si-Jie, Wang Ke, Dove Martin.Density functional theory calculation of spectrum and excitation properties of mer-Alq3. Acta Physica Sinica, 2020, 69(2): 023101.doi:10.7498/aps.69.20191453 |
[2] |
Li Yuan-Yuan, Hu Zhu-Bin, Sun Hai-Tao, Sun Zhen-Rong.Density functional theory studies on the excited-state properties of Bilirubin molecule. Acta Physica Sinica, 2020, 69(16): 163101.doi:10.7498/aps.69.20200518 |
[3] |
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 |
[4] |
Yang Zhen-Qing, Bai Xiao-Hui, Shao Chang-Jin.Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds. Acta Physica Sinica, 2015, 64(7): 077102.doi:10.7498/aps.64.077102 |
[5] |
Yu Ben-Hai, Chen Dong.Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory. Acta Physica Sinica, 2014, 63(4): 047101.doi:10.7498/aps.63.047101 |
[6] |
Xu Ying-Ying, Kan Yu-He, Wu Jie, Tao Wei, Su Zhong-Min.Theoretical study on the electronic structures and photophysical properties of carbon nanorings and their analogues. Acta Physica Sinica, 2013, 62(8): 083101.doi:10.7498/aps.62.083101 |
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Duan Yong-Hua, Sun Yong.Electronic structure and optical properties of (α, β, γ)-Nb5Si3. Acta Physica Sinica, 2012, 61(21): 217101.doi:10.7498/aps.61.217101 |
[8] |
Feng Xian-Yang, Lu Yao, Jiang Lei, Zhang Guo-Lian, Zhang Chang-Wen, Wang Pei-Ji.Study of the optical properties of superlattices ZnO doped with indium. Acta Physica Sinica, 2012, 61(5): 057101.doi:10.7498/aps.61.057101 |
[9] |
Lu Yao, Wang Pei-Ji, Zhang Chang-Wen, Feng Xian-Yang, Jiang Lei, Zhang Guo-Lian.First-principles calculation on electronic structure and optical properties of iron-doped SnO2. Acta Physica Sinica, 2011, 60(11): 113101.doi:10.7498/aps.60.113101 |
[10] |
Yu Feng, Wang Pei-Ji, Zhang Chang-Wen.Electronic structure and optical properties of Al-doped SnO2. Acta Physica Sinica, 2011, 60(2): 023101.doi:10.7498/aps.60.023101 |
[11] |
Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao.Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica, 2011, 60(12): 123601.doi:10.7498/aps.60.123601 |
[12] |
Yu Feng, Wang Pei-Ji, Zhang Chang-Wen.First-principles study of optical and electronic properties of N-doped SnO2. Acta Physica Sinica, 2010, 59(10): 7285-7290.doi:10.7498/aps.59.7285 |
[13] |
Jin Rong, Chen Xiao-Hong.Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica, 2010, 59(10): 6955-6962.doi:10.7498/aps.59.6955 |
[14] |
Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian.Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140.doi:10.7498/aps.58.6134 |
[15] |
Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Pu Zhong-Sheng.Density functional theory study of the structures and properties of (Li3N)n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(7): 4174-4181.doi:10.7498/aps.57.4174 |
[16] |
Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian.Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n=2—10) clusters. Acta Physica Sinica, 2008, 57(8): 4857-4865.doi:10.7498/aps.57.4857 |
[17] |
Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long.Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica, 2008, 57(10): 6265-6270.doi:10.7498/aps.57.6265 |
[18] |
Ji Zheng-Hua, Zeng Xiang-Hua, Hu Yong-Jin, Tan Ming-Qiu.Electronic structure and optical properties of ZnSe under high pressure. Acta Physica Sinica, 2008, 57(6): 3753-3759.doi:10.7498/aps.57.3753 |
[19] |
Hu Yong-Jin, Cui Lei, Zhao Jiang, Teng Yu-Yong, Zeng Xiang-Hua, Tan Ming-Qiu.Electronic structure and property of ZnS under high pressure. Acta Physica Sinica, 2007, 56(7): 4079-4084.doi:10.7498/aps.56.4079 |
[20] |
Chen Yu-Hong, Zhang Cai-Rong, Ma Jun.Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178.doi:10.7498/aps.55.171 |