First-principles study of structural, electronic and optical properties of orthorhombic [formula omitted

Abstract

We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO 3 using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). Our calculated structural parameters are in good agreement with the previous theoretical and experimental data. Band structure, density of states and chemical bonding have been systematically studied. Furthermore, the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, loss function and optical conductivity are calculated, which show an optical anisotropy in the components of polarization directions (100), (010) and (001).