First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M = Ti and Sn)

摘要

We present structural, elastic, electronic and optical properties of the perovskites SrMO3 (M = Ti, and Sri) for different pressure. The computational method is based on the pseudo-potential plane wave method (PP-PW). The exchange-correlation energy is described in the generalized gradient approximation (GGA). The calculated equilibrium lattice parameters are in reasonable agreement with the available experimental data. This work shows that the perovskites SrTiO3, and SrSnO3 are mechanically stable and present an indirect band gaps at the Fermi level. Applied pressure does not change the shape of the total valence electronic charge density and most of the electronic charge density is shifted toward O atom. Furthermore, in order to understand the optical properties of SrMO3, the dielectric function, absorption coefficient, optical reflectivity, refractive index, extinction coefficient and electron energy-loss are calculated for radiation up to 80 eV. The enhancement of pressure decreases the dielectric function and refractive indices of SMO3 and SrSnO3.