Half metallicity and optical properties of Ba2B′ReO6 (B′ = Cd, Er): a DFT insight

Abstract

Barium based double perovskite rhenates are being comprehensively studied due to their diverse magnetic behaviors, extending from ferri- to (anti) ferro-magnetism which is mostly influenced by theoretical Hubbard interaction parameter (U). Therefore, density functional theory (DFT) and U are brought together to reveal the origin of half metallicity with ferromagnetic ordering in Ba2CdReO6 and ferrimagnetism in Ba2ErReO6. The precise estimation of exchange correlation energies has been performed with generalized gradient approximation (GGA). In both compounds, the 100% spin polarization at Fermi level arises primarily due to Re-d orbitals and minute involvements from respective Cd/Er cation’s valence orbitals along with total magnetic moment values of ∼1.0 μ B . Moreover, in optical response, ample amount of absorption and optical conductivity is observed in the UV region of both DPs. The thermo-structural stability of Ba2B′ReO6(B′ = Cd, Er) along with 100% spin polarization and superior optical properties make these DPs the potential candidate for various spin-optoelectronic devices e.g., spintronic devices and optical filers.