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Li Wei, Long Lian-Chun, Liu Jing-Yi, Yang Yang.Classification of magnetic ground states and prediction of magnetic moments of inorganic magnetic materials based on machine learning. Acta Physica Sinica, 2022, 71(6): 060202.doi:10.7498/aps.71.20211625 |
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Li Ya-Sha, Sun Lin-Xiang, Zhou Xiao, Chen Kai, Wang Hui-Yao.Structure and excitation characteristics of C5F10O under external electric field based on density functional theory. Acta Physica Sinica, 2020, 69(1): 013101.doi:10.7498/aps.69.20191455 |
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Li Ya-Sha, Xie Yun-Long, Huang Tai-Huan, Xu Cheng, Liu Guo-Cheng.Molecular structure and properties of salt cross-linked polyethylene under external electric field based on density functional theory. Acta Physica Sinica, 2018, 67(18): 183101.doi:10.7498/aps.67.20180808 |
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Jiang Yuan-Qi, Peng Ping.Electronic structures of stable Cu-centered Cu-Zr icosahedral clusters studied by density functional theory. Acta Physica Sinica, 2018, 67(13): 132101.doi:10.7498/aps.67.20180296 |
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Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin.Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters. Acta Physica Sinica, 2014, 63(16): 163601.doi:10.7498/aps.63.163601 |
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Yao Jian-Gang, Gong Bao-An, Wang Yuan-Xu.Dissociative adsorptions of NO on Yn (n=1–12) clusters. Acta Physica Sinica, 2013, 62(24): 243601.doi:10.7498/aps.62.243601 |
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Song Jian, Li Feng, Deng Kai-Ming, Xiao Chuan-Yun, Kan Er-Jun, Lu Rui-Feng, Wu Hai-Ping.Density functional study on the stability and electronic structure of single layer Si6H4Ph2. Acta Physica Sinica, 2012, 61(24): 246801.doi:10.7498/aps.61.246801 |
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Yang Jian, Wang Ni-Ying, Zhu Dong-Jiu, Chen Xuan, Deng Kai-Ming, Xiao Chuan-Yun.Density functional calculation of the geometric and magnetic properties of MPb10（M=Ti，V，Cr，Cu，Pd） clusters. Acta Physica Sinica, 2009, 58(5): 3112-3117.doi:10.7498/aps.58.3112 |
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Tang Chun-Mei, Chen Xuan, Deng Kai-Ming, Hu Feng-Lan, Huang De-Cai, Xia Hai-Yan.The evolution of the structure and electronic properties of the fullerene derivatives C60（CF3）n(n=2, 4, 6, 10): A density functional calculation. Acta Physica Sinica, 2009, 58(4): 2675-2679.doi:10.7498/aps.58.2675 |
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Cao Qing-Song, Deng Kai-Ming, Chen Xuan, Tang Chun-Mei, Huang De-Cai.Density functional study on the geometric and electronic properties of MC20F20 （M=Li, Na, Be, Mg）. Acta Physica Sinica, 2009, 58(3): 1863-1869.doi:10.7498/aps.58.1863 |
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Bai Yu-Jie, Fu Shi-You, Deng Kai-Ming, Tang Chun-Mei, Chen Xuan, Tan Wei-Shi, Liu Yu-Zhen, Huang De-Cai.Density functional calculations on the geometric and electronic structures of the endohedral fullerene H2＠C60 and its dimmer. Acta Physica Sinica, 2008, 57(6): 3684-3689.doi:10.7498/aps.57.3684 |
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Lei Xue-Ling, Zhu Heng-Jiang, Ge Gui-Xian, Wang Xian-Ming, Luo You-Hua.Structures and magnetism of BnNi(n=6—12) clusters from density-functional theory. Acta Physica Sinica, 2008, 57(9): 5491-5499.doi:10.7498/aps.57.5491 |
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Huang Zheng, Chen Bo, Ma Huan-Feng, Zhang Xiu-Lan, Gao Guo-Qiang, Qiang Wei-Rong, Sun Guang-Ai.The effect of the substituted transitional atom M on the magnetism of the intermetallic compounds YFe11M. Acta Physica Sinica, 2008, 57(3): 1867-1871.doi:10.7498/aps.57.1867 |
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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 |
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Sheng Yong, Mao Hua-Ping, Tu Ming-Jing.DFT study on the Mg-doped TinMg (n=1—10) clusters. Acta Physica Sinica, 2008, 57(7): 4153-4158.doi:10.7498/aps.57.4153 |
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Wang Qing-Lin, Ge Gui-Xian, Zhao Wen-Jie, Lei Xue-Ling, Yan Yu-Li, Yang Zhi, Luo You-Hua.Density functional theory study on the structure and properties of CoBen(n=1—12) clusters. Acta Physica Sinica, 2007, 56(6): 3219-3226.doi:10.7498/aps.56.3219 |
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Zhao Wen-Jie, Yang Zhi, Yan Yu-Li, Lei Xue-Ling, Ge Gui-Xian, Wang Qing-Lin, Luo You-Hua.Ground-state structures and magnetisms of GenFe(n=1—8) clusters: The density functional investigations. Acta Physica Sinica, 2007, 56(5): 2596-2602.doi:10.7498/aps.56.2596 |
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Yang Jian-Song, Li Bao-Xing.Study of the stability of gallium-arsenic ion clusters. Acta Physica Sinica, 2006, 55(12): 6562-6569.doi:10.7498/aps.55.6562 |
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Chen Li, Li Hua, Dong Jian-Min, Pan Feng-Chun, Mei Liang-Mo.Study on the spin-polarized electronicstructures and atomic magnetic moments ofcluster La8-xBaxCuO6. Acta Physica Sinica, 2004, 53(1): 254-259.doi:10.7498/aps.53.254 |
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TONG HONG-YONG, GU MU, TANG XUE-FENG, LIANG LING, YAO MING-ZHEN.ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY. Acta Physica Sinica, 2000, 49(8): 1545-1549.doi:10.7498/aps.49.1545 |
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