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LI Jinlong, WANG Dan, WANG Hao, ZHANG Leilei, GENG Huayun. Density functional theory study on high-pressure structures and electronic properties of Mg-Al alloys. Acta Physica Sinica,
2025, 74(21): 217102.
doi: 10.7498/aps.74.20250761
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Dong Xiao. Density functional theory on reaction mechanism between p-doped LiNH2 clusters and LiH and a new hydrogen storage and desorption mechanism. Acta Physica Sinica,
2023, 72(15): 153101.
doi: 10.7498/aps.72.20230374
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Hao Guo-Qiang, Zhang Rui, Zhang Wen-Jing, Chen Na, Ye Xiao-Jun, Li Hong-Bo. Regulation and control of Schottky barrier in graphene/MoSe2 heteojuinction by asymmetric oxygen doping. Acta Physica Sinica,
2022, 71(1): 017104.
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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
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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
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Zhang Chen-Jun, Wang Yang-Li, Chen Chao-Kang. Density functional theory of InCn+(n=110) clusters. Acta Physica Sinica,
2018, 67(11): 113101.
doi: 10.7498/aps.67.20172662
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Wang Ya-Jing, Li Gui-Xia, Wang Zhi-Hua, Gong Li-Ji, Wang Xiu-Fang. Diameter monodispersity of imogolite-like nanotube: a density functional theory study. Acta Physica Sinica,
2016, 65(4): 048101.
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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
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Wen Jun-Qing, Zhang Jian-Min, Yao Pan, Zhou Hong, Wang Jun-Fei. A density functional theory study of small bimetallic PdnAl (n =18) clusters. Acta Physica Sinica,
2014, 63(11): 113101.
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Wen Jun-Qing, Xia Tao, Wang Jun-Fei. A density functional theory study of small bimetallic PtnAl (n=18) clusters. Acta Physica Sinica,
2014, 63(2): 023103.
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Li Zong-Bao, Wang Xia, Fan Shuai-Wei. Research of the synergistic effects in Cu/N co-doped TiO2 surface：A DFT calculation. Acta Physica Sinica,
2014, 63(15): 157102.
doi: 10.7498/aps.63.157102
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Zheng Shu-Wen, Fan Guang-Han, He Miao, Zhao Ling-Zhi. Theoretical study of the effect of W-doping on the conductivity of β-Ga2O3. Acta Physica Sinica,
2014, 63(5): 057102.
doi: 10.7498/aps.63.057102
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Xie Xiao-Dong, Hao Yu-Ying, Zhang Ri-Guang, Wang Bao-Jun. Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory. Acta Physica Sinica,
2012, 61(12): 127201.
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Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica,
2010, 59(10): 6955-6962.
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Liu Jian-Jun. The effect on electronic density of states and optical properties of ZnO by doping Ga. Acta Physica Sinica,
2010, 59(9): 6466-6472.
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Yang Pei-Fang, Hu Juan-Mei, Teng Bo-Tao, Wu Feng-Min, Jiang Shi-Yu. Density functional theory study of rhodium adsorption on single-wall carbon nanotubes. Acta Physica Sinica,
2009, 58(5): 3331-3337.
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Tang Xin, Lü Hai-Feng, Ma Chun-Yu, Zhao Ji-Jun, Zhang Qing-Yu. First-principles study of electronic structure for Cd-doped wurtzite ZnO. Acta Physica Sinica,
2008, 57(2): 1066-1072.
doi: 10.7498/aps.57.1066
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Fang Shao-Hua, Cheng Xiu-Lan, Huang Ye, Gu Huai-Huai. Investigating the effect of doping amorphous silicon nitride on retention characteristics of SONOS device by DFT calculation. Acta Physica Sinica,
2007, 56(11): 6634-6641.
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Zeng Zhen-Hua, Deng Hui-Qiu, Li Wei-Xue, Hu Wang-Yu. Density function theory calculation of oxygen adsorption on Au(111) surface. Acta Physica Sinica,
2006, 55(6): 3157-3164.
doi: 10.7498/aps.55.3157
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Ye Zhen-Cheng, Cai Jun, Zhang Shu-Ling, Liu Hong-Lai, Hu Ying. Studies on the density profiles of square-well chain fluid confined in a slit pore by density functional theory. Acta Physica Sinica,
2005, 54(9): 4044-4052.
doi: 10.7498/aps.54.4044
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