FP-LAPW study of Structural, Electronic properties of perovskite: Hybrid Functionals Investigations

Abstract

The study of structural, electronic and optical properties of EuAlO3 cubic perovskite is carried out by full-potential linearized augmented plane wave (FP-LAPW) + On-site hybrid method within density functional theory (DFT). The exchange-correlation potential was treated with a solid version of the generalized gradient approximation of GGA-PBEsol to calculate the total energy. Moreover, GGA-PBEsol+U based potential and hybrid exchange-correlation functional were also used for the electronic and optical properties. Quantities such as the lattice parameter are consistent with the available data. The spin-polarized electronic band structure and the calculated density of states, by GGA+U, show that the studied compound has a half-metallic behavior while the hybrid method shows that it is a semiconductor