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《Chinese Journal of High Pressure Physics》 2006-01
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Study of Optical Properties and Electronic Structure of V in ZnS by First Principles

HE Kai-Hua~(1,2),YU Fei~(2,3),JI Guang-Fu~2,YAN Qi-Li~3,ZHENG Shu-Kui~4(1.College of Mathematics and Physics,China University of Geosciences,Wuhan 430074,China;2.Institute of Fluid Physics CAEP,Mianyang 621900,China;3.Institute of Solid States,Sichuan Normal University,Chengdu 610066,China;4.Department of Architecture,Xihua University,Chengdu 610039,China)  
The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method(PWP) with generalized gradient approximation(GGA).The calculated optical property is in consist with the values calculated by the theory of crystal field and with the experiment results.By importing impurity,the energy level has a shift about(-2.5eV.)The Mulliken charge of V is 0.28,which is smaller than every kind of Zn,and the covalency of bond S—V is strongest than other bonds,and the length is the shortest.
【Fund】: 中国工程物理研究院科学基金资助项目(20030103)
【CateGory Index】: O472.3
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【References】
Chinese Journal Full-text Database 1 Hits
1 LIU Jian-jun,ZHANG Zhi-min (Department of Physics and Electronic Information,Huaibei Coal Industry Teachers college,Huaibei Anhui 235000,China);First-principles Calculation of Cu-doped ZnS[J];Journal of Anhui University of Science and Technology(Natural Science);2008-04
【Citations】
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1 SHEN Han-Xin1,SHEN Yao-Wen2(1.Department of Computer,Longyan Teachers College,Longyan 364000,China; 2.Department of Physics,Xiamen University,Xiamen 361005,China)[KH+3mmD];Study on Electronic Structure of ZnS:Mn 2+[J];Chinese Journal of High Pressure Physics;2003-01
【Co-citations】
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1 YAN Shi-jian, TIAN Wen-huai(Department of Materials Physics & Chemistry, University of Science & Technology Beijing, Beijing 100083, China);Study progresss in crystal structure and energy of LiCoO_2[J];Chinese Journal of Power Sources;2005-03
2 LI Wei1,CHEN Junfang1,WANG Teng2,ZHANG Hongbin1,GUO Chaofeng1(1 School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006;2 School of Computer Science,South China Normal University,Guangzhou 510006);First-principle Study on Adsorption of GaN on Surface of Si[J];Materials Review;2009-16
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