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《中国科学(G辑:物理学 力学 天文学)(英文版)》 2009-01
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First-principle study on the electronic structure of stressed CrSi_2

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  
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.
【Fund】: 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
【CateGory Index】: TN304
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【References】
Chinese Journal Full-text Database 1 Hits
1 Zhou Shiyun 1,2 Xie Quan1 Yan Wanjun 1,2 Chen Qian1 1Institute of New Type Optoelectronic Materials and Technology,Guizhou University,Guiyang,Guizhou 550025,China 2Department of Physics,Anshun College,Anshun,Guizhou 561000,China;First-Principles Calculation of Electronic Structure and Optical Properties of CrSi_2 with Doping Mn[J];Acta Optica Sinica;2009-10
【Co-references】
Chinese Journal Full-text Database 4 Hits
1 Xiao Qi Qiu Guanzhou Qin Wenqing Wang Dianzuo ( Institute of Inorganic Materials , Department of Mineral Processing, Central South University, Changsha 410083) (Received 23 July 2001; revised 10 December 2001);Density Functional Calculation of Electronic Structure and Optical Properties of FeS2(Pyrite)[J];Acta Optica Sinica;2002-12
2 Zhang Fuchun~(1,2) Deng Zhouhu~2 Yan Junfeng~2 Zhang Zhiyong~21 College of Physics & Electronics,Yan'an University,Yan'an 7160002 School of Information Science and Technology,Northwest University,Xi'an 710069;First-Principles Calculation of Electronic Structure and Optical Properties of ZnO[J];Acta Optica Sinica;2006-08
3 Xiong Zhihua Rao Jianping Jiang Fengyi(Education Ministry Research Center for Luminescence Materials and Devices,Nanchang University,Nanchang 330047);Density Functional Calculations of Electronic Structure and Optical Properties on Mg and Ni-Doped CdS[J];Acta Optica Sinica;2007-12
4 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;First-principles study on the electronic structure and optical properties of CrSi_2[J];中国科学(G辑:物理学 力学 天文学)(英文版);2009-01
【Secondary References】
Chinese Journal Full-text Database 1 Hits
1 Cai Jianqiu1,2 Tao Xiangming2 Luo Haijun1,2 Jin Qingli1 Huang Yunmi11College of Physics and Electronic Information Engineering,Wenzhou University,Wenzhou,Zhejiang,325035 China2Department of Physics,College of Science,Zhejiang University,Hangzhou,Zhejiang 310027,China;Ab-initio Investigation of Anisotropic Optical Properties of Sr_2RuO_4[J];Acta Optica Sinica;2010-12
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