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Yang Yan-Min, Li Jia, Ma Hong-Ran, Yang Guang, Mao Xiu-Juan, Li Cong-Cong.First-principles study of structure, electronic structure and thermoelectric properties for Co2-based Heusler alloys Co2FeAl1–xSix(x = 0.25, x = 0.5, x = 0.75). Acta Physica Sinica, 2019, 68(4): 046101.doi:10.7498/aps.68.20181641 |
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Fang Yu-Zhen, Kong Xiang-Jin, Wang Dong-Ting, Cui Shou-Xin, Liu Jun-Hai.First principle study of electron and band structure of BixBa1-xTiO3. Acta Physica Sinica, 2018, 67(11): 117101.doi:10.7498/aps.67.20172644 |
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Liu Qi, Guan Peng-Fei.First principle study on atomic structure of La65X35(X=Ni, Al) metallic glasses. Acta Physica Sinica, 2018, 67(17): 178101.doi:10.7498/aps.67.20180992 |
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Wan Ya-Zhou, Gao Ming, Li Yong, Guo Hai-Bo, Li Yong-Hua, Xu Fei, Ma Zhong-Quan.First principle study of ternary combined-state and electronic structure in amorphous silica. Acta Physica Sinica, 2017, 66(18): 188802.doi:10.7498/aps.66.188802 |
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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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Wang Ying, Lu Tie-Cheng, Wang Yue-Zhong, Yue Shun-Li, Qi Jian-Qi, Pan Lei.Investigation of the electronic and mechanical properties of Al2O3-AlN solid solution by virtual crystal approximation. Acta Physica Sinica, 2012, 61(16): 167101.doi:10.7498/aps.61.167101 |
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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.doi:10.7498/aps.61.036105 |
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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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Yang Li-Jun, Chen Hai-Chuan.First-principles calculations of electronic structure, optical and elastic properties of LiGaX2(X=S, Se, Te). Acta Physica Sinica, 2011, 60(1): 014207.doi:10.7498/aps.60.014207 |
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Ji Zheng-Hua, Zeng Xiang-Hua, Cen Jie-Ping, Tan Ming-Qiu.Electronic structure and phase transformation in ZnSe: An ab initio study. Acta Physica Sinica, 2010, 59(2): 1219-1224.doi:10.7498/aps.59.1219 |
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Liu Qiang, Cheng Xin-Lu, Fan Yong-Heng, Yang Xiang-Dong.First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N. Acta Physica Sinica, 2009, 58(4): 2684-2691.doi:10.7498/aps.58.2684 |
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Zhao Dong-Qiu, Diao Xian-Feng, Wang Gui-Li, Qiu Guo-Li, Huang Xiao-Wei, Li Yun-Cai.First-principle calculation of electronic structure of the wurtzite CdxZn1-xO. Acta Physica Sinica, 2008, 57(12): 7814-7821.doi:10.7498/aps.57.7814 |
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Gao Wei, Zhu Jia-Qi, Niu Li, Han Jie-Cai, Dai Bao-Chang.Ab initio structural simulation and electronic structure of amorphous carbon. Acta Physica Sinica, 2008, 57(1): 398-404.doi:10.7498/aps.57.398 |
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Tian Fu-Yang, Wang Yuan-Xu, Jing Qun, Tian Kai, Luo You-Hua.Density functional theory study of structures and electronic properties of XMgn (X=B, Al, n=1—12) clusters. Acta Physica Sinica, 2008, 57(3): 1648-1655.doi:10.7498/aps.57.1648 |
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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.doi:10.7498/aps.57.4428 |
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Feng Jing, Xiao Bing, Chen Jing-Chao.Electronic and optical properties of CuInSe2 from ab-initio calculations. Acta Physica Sinica, 2007, 56(10): 5990-5995.doi:10.7498/aps.56.5990 |
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Yu Xiao, Luo Xiao-Guang, Chen Gui-Feng, Shen Jun, Li Yang-Xian.First principle calculation of structural, elastic and electronic properties of XHfO3(X=Ba, Sr). Acta Physica Sinica, 2007, 56(9): 5366-5370.doi:10.7498/aps.56.5366 |
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Ma Jian-Xin, Jia Yu, Liang Er-Jun, Wang Xiao-Chun, Wang Fei, Hu Xing.First-principles calculations on the geometry and the electronic structure of Pb Te(001) surface. Acta Physica Sinica, 2003, 52(12): 3155-3161.doi:10.7498/aps.52.3155 |
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LI QUN-XIANG, YANG JIN-LONG, LI ZHEN-YU, HOU JIAN-GUO, ZHU QING-SHI.A FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THE FIRST TRANSITION METAL PHTHALOCYANINES. Acta Physica Sinica, 2001, 50(10): 1877-1883.doi:10.7498/aps.50.1877 |
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Jin Xing-nan.. Acta Physica Sinica, 1956, 12(5): 447-458.doi:10.7498/aps.12.447 |
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