Computational Condensed Matter | 2019
Modified Becke–Johnson (mBJ) exchange potential investigations of the structural and optoelectronic properties of BaThO3 in cubic and orthorhombic phase
Abstract The all electrons full potential linearized augmented plane waves (FP-LAPW) method with GGA, LDA and mBJ approximation is used to study BaThO3 perovskite in cubic and orthorhombic phases. The structural parameters are found consistent with the experimental results. The electronic band structures and density of states demonstrate that BaThO3 is a wide band gap insulator in both phases. Furthermore, the optical properties demonstrate that the optical gap of the material is 5.8\u202feV, which lies in the UV region of the electromagnetic spectrum and hence the compound can be used in optoelectronic devices.