Density functional studies of magneto-optic properties of Sr2GdReO6

Abstract

The electronic structure and magneto-optic properties of the Sr 2 GdReO 6 double perovskite were investigated using the full-potential linearized augmented plane wave (FPLAPW) method. Exchange correlation effects are treated using the generalized gradient approximations GGA, GGA + U and GGA + U + SOC approachs. At ambient conditions, these calculation predict a half-metallic character for Sr 2 GdReO 6 material. The electronic band structures and density of states demonstrate that Sr 2 GdReO 6 is HM with a magnetic moment of 9 µ B /fu and HM flip gap of 1.82 eV. The half metallicity is attributed by the double-exchange interaction mechanism via the Gd(4 f )–O(2 p )–Re( t 2 g ) π-bounding. These new double perovskite may become ideal candidate material for future spintronic applications. The analysis charge densities show that bonding character as a mixture of covalent and ionic nature. The optical properties are analyzed and the origin of some peaks in the spectra is described. Besides, the dielectric function ε(ω), refractive index n (ω) and extinction coefficient K (ω) for radiation up to 14 eV have also been reported.