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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.

Density functional studies of magneto-optic properties of Sr 2 GdReO 6