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Yan Zhi, Fang Cheng, Wang Fang, Xu Xiao-Hong. First-principles calculations of structural and magnetic properties of SmCo3 alloys doped with transition metal elements. Acta Physica Sinica,
2024, 73(3): 037502.
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Wu Hong-Fen, Feng Pan-Jun, Zhang Shuo, Liu Da-Peng, Gao Miao, Yan Xun-Wang. First-principles study of Fe atom adsorbed biphenylene monolayer. Acta Physica Sinica,
2022, 71(3): 036801.
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Luan Li-Jun, He Yi, Wang Tao, Liu Zong-Wen. First-principles study of e interface interaction and photoelectric properties of the solar cell heterojunction CdS/CdMnTe. Acta Physica Sinica,
2021, 70(16): 166302.
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Li Tian-Jing, Cao Xiu-Xia, Tang Shi-Hui, He Lin, Meng Chuan-Min. Crystal-orientation effects of the optical extinction in shocked Al2O3: a first-principles investigation. Acta Physica Sinica,
2020, 69(4): 046201.
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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.
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Ye Hong-Jun, Wang Da-Wei, Jiang Zhi-Jun, Cheng Sheng, Wei Xiao-Yong. Ferroelectric phase transition of perovskite SnTiO3 based on the first principles. Acta Physica Sinica,
2016, 65(23): 237101.
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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.
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Li Rong, Luo Xiao-Ling, Liang Guo-Ming, Fu Wen-Sheng. First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2. Acta Physica Sinica,
2011, 60(11): 117105.
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Yu Dong-Qi, Zhang Zhao-Hui. First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate. Acta Physica Sinica,
2011, 60(3): 036104.
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Gu Mu, Lin Ling, Liu Bo, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen. Fist-principle calculation for electronic structure of M’-GdTaO4. Acta Physica Sinica,
2010, 59(4): 2836-2842.
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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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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.
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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.
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Xu Jing-Cheng, Zhao Ji-Jun. First-principles study of thermal decomposition of liquid nitromethane and its compressive effect. Acta Physica Sinica,
2009, 58(6): 4144-4149.
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Huang Dan, Shao Yuan-Zhi, Chen Di-Hu, Guo Jin, Li Guang-Xu. First-principles calculation on the electronic structure and absorption spectrum of the wurtzite Zn1-xMgxO alloys. Acta Physica Sinica,
2008, 57(2): 1078-1083.
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Ming Xing, Fan Hou-Gang, Hu Fang, Wang Chun-Zhong, Meng Xing, Huang Zu-Fei, Chen Gang. First-principles study on the electronic structures of spin-Peierls compound GeCuO3. Acta Physica Sinica,
2008, 57(4): 2368-2373.
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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.
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Liu Li-Hua, Zhang Ying, Lü Guang-Hong, Deng Sheng-Hua, Wang Tian-Min. First-principles study of the effects of Sr segregated on Al grain boundary. Acta Physica Sinica,
2008, 57(7): 4428-4433.
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Sun Bo, Liu Shao-Jun, Zhu Wen-Jun. The division of iron's core and valence states under high pressures via first-principles calculation. Acta Physica Sinica,
2006, 55(12): 6589-6594.
doi: 10.7498/aps.55.6589
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