The spin-polarized electronic and optical properties of novel Ba2TaXO6 (X = Co, Fe, In) for optoelectronic applications: An ab-initio study

Abstract

First principles calculations were carried out to examine the spin-polarized electronic and optical characteristics of novel Ba2TaXO6 (X = Co, Fe, In) double perovskites in the monoclinic phase, employing the full-potential linearized augmented plane wave technique (FP-LAPW) based on the density functional theory (DFT). To calculate the total energy, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) were used. The electronic study with the TB-mBJ approach shows a metallic nature for Ba2TaCoO6 and a half-metallic nature for Ba2TaFeO6 and Ba2TaInO6 materials. The calculated density of states, nearly show similar features for all the materials. The PDOS were calculated, which displays the contribution of several electronic states for these compounds in the distribution. Additionally, in the optical spectra, the dielectric functions, absorption coefficients, refractive indexes, extinction coefficients, energy loss function, and reflectivity parameters were calculated in the energy range 0–14 eV. The optical parameters demonstrate that the materials are the potential candidates for opto-electronics devices.