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Zhang Shuo-Xin, Liu Shi-Yu, Yan Da-Li, Yu Qian, Ren Hai-Tao, Yu Bin, Li De-Jun. First-principles study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions. Acta Physica Sinica,
2021, 70(11): 117102.
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Lin Hong-Bin, Lin Chun, Chen Yue, Zhong Ke-Hua, Zhang Jian-Min, Xu Gui-Gui, Huang Zhi-Gao. First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO2 cathode material. Acta Physica Sinica,
2021, 70(13): 138201.
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Xu Xian-Da, Zhao Lei, Sun Wei-Feng. First-principles on the energy band mechanism for modifying conduction property of graphene nanomeshes. Acta Physica Sinica,
2020, 69(4): 047101.
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Li Lin, Sun Yu-Xuan, Sun Wei-Feng. First-principles study of electronic structure, magnetic and optical properties of laminated molybdenum oxides. Acta Physica Sinica,
2019, 68(5): 057101.
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Liu Hui-Ying, Zhang Xiu-Qin, Fang Yi-Mei, Zhu Zi-Zhong. Structural and electronic properties of T-graphene and its derivatives. Acta Physica Sinica,
2017, 66(16): 166101.
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Ma Zhen-Ning, Zhou Quan, Wang Qing-Jie, Wang Xun, Wang Lei. First-principles study of the thermodynamic stabilities and electronic structures of long-period stacking ordered phases in Mg-Y-Cu alloys. Acta Physica Sinica,
2016, 65(23): 236101.
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Wu Ruo-Xi, Liu Dai-Jun, Yu Yang, Yang Tao. First-principles investigations on structure and thermodynamic properties of CaS under high pressures. Acta Physica Sinica,
2016, 65(2): 027101.
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He Yan-Bin, Jia Jian-Feng, Wu Hai-Shun. First-principles study of stability and electronic structure of N2H4 adsorption on NiFe(111) alloy surface. Acta Physica Sinica,
2015, 64(20): 203101.
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Ma Zhen-Ning, Jiang Min, Wang Lei. First-principles study of electronic structures and phase stabilities of ternary intermetallic compounds in the Mg-Y-Zn alloys. Acta Physica Sinica,
2015, 64(18): 187102.
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Gao Tan-Hua. Structural and electronic properties of hydrogenated bilayer silicene. Acta Physica Sinica,
2015, 64(7): 076801.
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Yang Jian-Hui, Chen Yan-Xing, Wu Li-Hui, Wei Shi-Hao. First-principles study on stability and electronic properties of MC and Mn+1ACn phases. Acta Physica Sinica,
2014, 63(23): 237301.
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Gao Tan-Hua, Wu Shun-Qing, Zhang Peng, Zhu Zi-Zhong. Structural and electronic properties of hydrogenated bilayer boron nitride. Acta Physica Sinica,
2014, 63(1): 016801.
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Li Rong, Luo Xiao-Ling, Liang Guo-Ming, Fu Wen-Sheng. Influence of doped rare earth elements on the dehydrogenation properties of VH2. Acta Physica Sinica,
2012, 61(9): 093601.
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Gao Tan-Hua, Liu Hui-Ying, Zhang Peng, Wu Shun-Qing, Yang Yong, Zhu Zi-Zhong. Structural and electronic properties of Al-doped spinel LiMn2O4. Acta Physica Sinica,
2012, 61(18): 187306.
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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.
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Li Pei-Juan, Zhou Wei-Wei, Tang Yuan-Hao, Zhang Hua, Shi Si-Qi. Electronic structure，optical and lattice dynamical properties of CeO2：A first-principles study. Acta Physica Sinica,
2010, 59(5): 3426-3431.
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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.
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Liu Na-Na, Song Ren-Bo, Sun Han-Ying, Du Da-Wei. The electronic structure and thermodynamic properties of Mg2Sn from first-principles calculations. Acta Physica Sinica,
2008, 57(11): 7145-7150.
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Meng Xing, Xu Xiao-Guang, Liu Wei, Sun Yuan, Chen Gang. First-principles investigation of charge disproportionation in HoNiO＿3 perovskite. Acta Physica Sinica,
2004, 53(11): 3873-3876.
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Liu Hui-Ying, Hou Zhu-Feng, Zhu Zi-Ｚhong, Huang Mei-Ｃhun, Yang Yong. First-principles calculation on the formation energies oflithium insertion in In Sb. Acta Physica Sinica,
2003, 52(7): 1732-1736.
doi: 10.7498/aps.52.1732
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