First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba2FeReO6

Abstract

Abstract In this study, we investigate the electronic, magnetic, and optical properties of the Ba2FeReO6 double perovskite using density functional theory within the framework of the full-potential linearized augmented plane Wave method. We employ various approximations including GGA-PBE, GGA + U (Hubbard Coulomb correction), and GGA plus Spin-Orbit coupling (GGA + SOC). The densities of states and spin-polarized band structure reveal a half-metallic behavior with a magnetic moment of 3 μ B for all approximations, with iron and rhenium atoms contributing the most to the overall magnetic moment. Regarding optical properties, it can be stated that the Ba2FeReO6 material exhibits strong absorption and holds potential for application across a wide energy range spanning from visible to ultraviolet light spectra in future spintronics and optoelectronic technologies.