Physical characteristics of barium based cubic perovskites

Abstract

The full potential linearized augmented plan wave method (FP-LAPW) within density functional theory (DFT) is applied to examine the structural, electronic, magnetic and optical characteristic of barium based perovskitesBaXO3(X = Th, U) in cubic phase. BaThO3 and BaUO3compounds are stable in the non-magnetic and ferromagnetic ground states, respectively. The BaUO3compound showed the half metallic ferromagnetic (HMF) behavior, while BaThO3 revealed the insulating behavior with a band gap (Eg) of 3.16 eV. The spin down region has a Eg of 3.39 eV and spin up channel shows the metallic character for BaUO3 compound. The dielectric function ɛ (ω), extinction coefficient k (ω), refractive index n (ω), reflectivity R (ω), optical absorption α (ω) are also calculated. Results indicate that BaUO3 is useful for spintronics and optoelectronic devices whereas both compounds are suggested to be suitable for optoelectronic application.