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

• 来源期刊: 中国科学G辑(英文版)
• 年，卷（期）: 2009,（1）
• 页码范围: 46-51
• 页数: 6页
• 语种: 英文
• DOI: 10.1007/s11433-009-0003-7

摘要

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 com-posed 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.