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Li Qiao-Li, Li Shen-Shen, Xiao Ji-Jun, Chen Zhao-Xu. First-principles study on the structure and stability of (H2dabco)[K(ClO4)3] under hydrostatic pressure. Acta Physica Sinica,
2024, 73(14): 143101.
doi: 10.7498/aps.73.20240477
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Fu Xian-Kai, Chen Wan-Qi, Jiang Zhong-Sheng, Yang Bo, Zhao Xiang, Zuo Liang. First-principles investigation on elastic, electronic, and optical properties of Ti3O5. Acta Physica Sinica,
2019, 68(20): 207301.
doi: 10.7498/aps.68.20190664
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Hu Jie-Qiong, Xie Ming, Chen Jia-Lin, Liu Man-Men, Chen Yong-Tai, Wang Song, Wang Sai-Bei, Li Ai-Kun. First principles study of electronic and elastic properties of Ti3AC2 (A = Si, Sn, Al, Ge) phases. Acta Physica Sinica,
2017, 66(5): 057102.
doi: 10.7498/aps.66.057102
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Yan Song-Ling, Tang Li-Ming, Zhao Yu-Qing. First-principles study of the electronic properties and magnetism of LaMnO3/SrTiO3 heterointerface with the different component thickness ratios. Acta Physica Sinica,
2016, 65(7): 077301.
doi: 10.7498/aps.65.077301
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Zhao Bai-Qiang, Zhang Yun, Qiu Xiao-Yan, Wang Xue-Wei. First-principles study on the electronic structures and optical properties of Cu, Fe doped LiNbO_3 crystals. Acta Physica Sinica,
2016, 65(1): 014212.
doi: 10.7498/aps.65.014212
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Shen Jie, Wei Bin, Zhou Jing, Shen Shirley Zhiqi, Xue Guang-Jie, Liu Han-Xing, Chen Wen. First-principle study of electronic structure and optical properties of Ba(Mg1/3Nb2/3)O3. Acta Physica Sinica,
2015, 64(21): 217801.
doi: 10.7498/aps.64.217801
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Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua. Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica,
2015, 64(3): 033101.
doi: 10.7498/aps.64.033101
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Zhao Bai-Qiang, Zhang Yun, Qiu Xiao-Yan, Wang Xue-Wei. First-principles study of the electronic structures and absorption spectrum of Fe:Mg:LiNbO3 crystals. Acta Physica Sinica,
2015, 64(12): 124210.
doi: 10.7498/aps.64.124210
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Luo Zui-Fen, Cen Wei-Fu, Fan Meng-Hui, Tang Jia-Jun, Zhao Yu-Jun. First-principles study of electronic and optical properties of BiTiO3. Acta Physica Sinica,
2015, 64(14): 147102.
doi: 10.7498/aps.64.147102
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Wu Hai-Ping, Chen Dong-Guo, Huang De-Cai, Deng Kai-Ming. Electronic and magnetic properties of SrCoO3:the first principles study. Acta Physica Sinica,
2012, 61(3): 037101.
doi: 10.7498/aps.61.037101
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Yang Chun-Yan, Zhang Rong, Zhang Li-Min, Ke Xiang-Wei. Electronic structure and optical properties of 0.5NdAlO3-0.5CaTiO3 from first-principles calculation. Acta Physica Sinica,
2012, 61(7): 077702.
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Song Qing-Gong, Liu Li-Wei, Zhao Hui, Yan Hui-Yu, Du Quan-Guo. First-principles study on the electronic structure and optical properties of YFeO3. Acta Physica Sinica,
2012, 61(10): 107102.
doi: 10.7498/aps.61.107102
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Zhang Yi-Jun, Yan Jin-Liang, Zhao Gang, Xie Wan-Feng. First-principles calculation and experimental study of Si-doped β-Ga2O3. Acta Physica Sinica,
2011, 60(3): 037103.
doi: 10.7498/aps.60.037103
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Liu Feng-Li, Jiang Gang, Bai Li-Na, Kong Fan-Jie. First-principles study on the electronic structures of diadochic compounds Bi2Te3- x Sex(x ≤3). Acta Physica Sinica,
2011, 60(3): 037104.
doi: 10.7498/aps.60.037104
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Ma Guo-Jia, Zhu Jia-Qi, Gong Shui-Li, Gao Wei. First principles studies of nitrogen doped tetrahedral amorphous carbon. Acta Physica Sinica,
2011, 60(2): 027104.
doi: 10.7498/aps.60.027104
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Yang Chong, Yang Chun. First-principles study of atomic and electronic structures of the silicon oxide clusters on Si(001) surfaces. Acta Physica Sinica,
2009, 58(8): 5362-5369.
doi: 10.7498/aps.58.5362
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Zhu Ying-Tao, Yang Chuan-Lu, Wang Mei-Shan, Dong Yong-Mian. First-principles calculations on the electrical structures and vibration frequencies of β-Si3N4. Acta Physica Sinica,
2008, 57(2): 1048-1053.
doi: 10.7498/aps.57.1048
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Ni Jian-Gang, Liu Nuo, Yang Guo-Lai, Zhang Xi. First-principle study on electronic structure of BaTiO3 (001) surfaces. Acta Physica Sinica,
2008, 57(7): 4434-4440.
doi: 10.7498/aps.57.4434
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Dang Hong-Li, Wang Chong-Yu, Yu Tao. First-principles investigation on alloying effect of Nb and Mo in γ-TiAl. Acta Physica Sinica,
2007, 56(5): 2838-2844.
doi: 10.7498/aps.56.2838
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Zhang Yong, Tang Chao-Qun, Dai Jun. Ab inition studies on the electric and optical properties of Rb2TeW3O12. Acta Physica Sinica,
2005, 54(2): 868-874.
doi: 10.7498/aps.54.868
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