First-principles study on the electronic structure and optical properties of CrSi_2

• 出 处: Science in China(Series G:Physics,Mechanics & Astronomy)
• 发表日期: 2009年01期
• 关键词: reflectivity dielectric Figure refractive conduction Brillouin extinction imagin

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.

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 are 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.