First-principles calculations of the electronic, magnetic and optical properties of rhenium-doped alkaline earth oxides

Abstract

The electronic, magnetic and optical properties of alkaline earth oxides XO (X = Ca, Sr, Ba) doped with 5d transition metal rhenium (Re) were investigated by applying first-principles calculations within the treatment of density functional theory based on a full potential linearised augmented plane wave method. 5d transition metal atom Re was doped to replace Ca/Sr/Ba atoms with 12.5% concentration to form the supercells. Density of states and band structures predict half-metallic characteristics of the supercells X0.875ORe0.125 (X = Ca, Sr, Ba). Half-metallic band gaps were observed clearly in the spin up majority channel around the Fermi level (EF). Dopant 5d transition metal atom Re creates a spin magnetic moment (μB) in the supercells X0.875ORe0.125 (X = Ca, Sr, Ba). Optical parameters (dielectric function ε(ω), absorption coefficient and reflectivity) were discussed. Materials exhibiting properties like absorption, reflectivity and half-metallic can be applicable for optoelectronics and spintronics devices.