Investigation of structural and optoelectronic properties of BaThO3

Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can be effectively used in UV based optoelectronic devices. Different characteristic peaks in the wide UV range emerges mainly due to the transition of electrons between valance band state O-p and conduction band states Ba-d, Ba-f, Th-f and Th-d. (C) 2010 Elsevier B.V. All rights reserved.