Modified Becke–Johnson (mBJ) exchange potential investigation of the optoelectronic properties of XThO3(X = Sa, Sr and Ba)

Abstract

The electronic structure and optical properties of [Formula: see text], [Formula: see text] and [Formula: see text] in cubic perovskite structure are calculated using a density functional theory with full-potential linearized augmented plane wave (FP-LAPW) method. In this study, we have used the approximations LDA, GGA and mBJ, with mBJ the best approximation to get the band gap energy. This study is conducted through five stages: (1) We have started by optimizing the lattice parameters to find the basic state of each component (2) We have calculated electronic properties such as density of state, band structure, charge density (3) and based on the band structure we have also calculated the optical properties as dielectric function, absorption coefficient, refractive index, reflectivity and optical conductivity to discuss the different transitions and the new peaks. The mechanical (4) and thermodynamic (5) behavior was discussed for the first time for [Formula: see text] and [Formula: see text] in the cubic phase, in terms of elastic constants, and their related parameters, such as Young’s modulus, shear modulus and Poisson’s ratio. Our results show that [Formula: see text] has a stable ductile trait that makes it effective for high temperature electronic applications. As a result, the various new peaks in the wide UV region due to the transition of electrons confirm the application of [Formula: see text]([Formula: see text], Sr and Ba) in the field of optoelectronic devices.