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《Acta Optica Sinica》 2011-06
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Influence of Pressure Effect on CdS Electronic Structure and Optical Properties

Li Chunxia1 Dang Suihu1,2 Zhang Keyan1 Tu Linjun1 1College of Physics and Electronic Engineering,Yangtze Normal University,Chongqing 408003,China 2College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan,Shanxi 030024,China  
The lattice constant,the total energy,density of state,energy band structure,optical reflection and absorption properties of the zinc blende structure CdS under different pressure are calculated by using the generated gradient approximation(GGA) method based on density functional theory.Comparison of the electronic properties of CdS at high pressure with the energy band structural information indicates that a non-structural transition occurs at about 116.8 GPa,in which the direct band structure transforms to an indirect band structure.According to the electronic structure,the optical properties are analyzed systemically under different pressure.
【Fund】: 重庆市教委科技项目(KJ091312 KJ081307);; 长江师范学院科技项目(2010c2jsky020 c2jsky021)资助课题
【CateGory Index】: O649;O614.242
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