Electronic, optical and magnetic properties of Gd2FeCrO6 double perovskite using DFT

Abstract

The double perovskite oxide materials have enormous applications in electronics, solid oxide fuel cells, photochemistry, magnetocaloric devices, optical technologies, etc. In this paper, we calculated spin-polarized electronic band structure, optical properties, magnetic moments and density of states of Gd2FeCrO6 (GFCO) by applying generalized gradient approximation (GGA) and GGA + U theories. The energy bands in spin-up and down channels are reported corresponding to Hubbard parameter, Ueff = 2 and 4 eV applied on Fe and Cr-3d orbitals within GGA + U approach to examine the influence of on-site Coulomb interaction energy on various physical properties of GFCO. In contrast to GGA theory, wherein a small band gap was observed, the GGA + U computations resulted in enhanced band gap values in both channels in accordance with earlier reported literature. The dielectric function, refractive index, absorption coefficient and energy loss functions are calculated. The magnetic moments are also calculated by using GGA and GGA + U theories.