First-principles study on the electronic structure and optical properties of CrSi2

Using the first principle methods based on the plane-wave pseudo-potential theory, band structure, density of states and optical properties of CrSi₂ were studied. The calculation of band structure shows that CrSi₂ is an indirect semiconductor whose band gap is 0.353 eV. Density of states is mainly composed of 3d electron of Cr and 3p electron of Si. Dielectric function, refractive index, reflectivity, and absorption coefficient of CrSi₂ are also calculated. The calculation results of optical properties are in agreement with the experiments. 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 Excellent Young Talents of Guizhou Province (No. 20050528), the Specialized Nomarch Research Fund for the Excellent Science and Technology and Education Talent’s Projects of Guizhou Province, the Scientific and Technological Projects for the Returned Overseas Chinese Scholars, Guizhou Province (Grant No. (2004)03), and the Top Talent’s Scientific Research Project of Organization Department of Guizhou Province.