First principles calculations for the electronic and optical properties of CrN

Abstract:

In this paper, we investigate the structure，electronic and optical properties of cubic phase CrN using the plane wave pseudopotential density functional theory method. The results coincide well with the experimental and theoretical values. The band structure, Density of state, dielectric function, refractive index, reflectivity, the absorption, and the electron energy-loss spectrum are obtained successfully and these features are discussed.