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 Ba 2 FeReO 6 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 Ba 2 FeReO 6 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.