First-principle study on the electronic structure of stressed CrSi_2

查看全文 作　　者：ZHOU ShiYun1,2, XIE Quan1, YAN WanJun1 & CHEN Qian1 1 College of Electronic Science & Information Technology, Guizhou University, Guiyang 550025, China;2 Department of Physics, Anshun College, Anshun 561000, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》索引2009年第52卷第1期,共6页

基　　金：Supported by the National Natural Science Foundation of China (Grant No.60566001);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No.20050657003);the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No.(2005)383);the Program for the Excellent Young Talents of Guizhou Province (Grant No.20050528);the Specialized Nomarch Research Fund for the Excellent Science and Technology and Education Talent’s Projects of Guizhou Province;Scientific and Technological Projects for the Returned Overseas Chinese Scholars, the Guizhou Province (Grant No.(2004)03);the Top Talent’s Scientific Research Project of Organization Department of Guizhou Province 摘　　要：The electronic structure of stressed CrSi2 was calculated using the first-principle methods based on plane-wave pseudo-potential theory. The calculated results showed that, under the uniaxial compression, the energy level of CrSi2 shifted toward high energy and its energy gap became wider with the increasing uniaxial stress, while the gap became narrower under the negative uniaxial stress. When the negative uniaxial stress was up to -18.5 GPa, CrSi2 was converted into a direct-gap semiconductor with the band gap of 0.32 eV. 关键词：CrSi2 FIRST-PRINCIPLES STRESS ELECTRONIC STRUCTURE

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First-principle study on the electronic structure of stressed CrSi_2

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