Abstract
Density functional theory (DFT) is used to examine the structural, electronic and optical properties of barium based perovskites BaXO3(X= Th, U) in cubic phase. BaUO3 and BaThO3compounds are stable in ferromagnetic and non-magnetic ground states, respectively. The BaUO3 showed the half metallic ferromagnetic nature, while BaThO3 revealed the semiconductor behavior as shown if figure. It was examined that nature of band gap is direct with value of 3.16 eV for BaThO3. The spin down region has a band gap of 3.39 eV and spin up channel show the metallic character for BaUO3 compound. The dielectric function ɛ (ω), refractive index n (ω), extinction coefficient k (ω), optical absorption α (ω) and reflectivity R (ω) are calculated through optical properties. The calculated results revealed that BaUO3 is useful for spintronics and optoelectronic devices whereas BaThO3 is suitable for optoelectronic application.
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•BaUO3 and BaThO3 are stable in ferromagnetic and non-magnetic ground states respectively.•The BaUO3 showed the half metallic ferromagnetic nature, while BaThO3 revealed the semiconductor behavior.•BaThO3 has direct band gap nature with value of 3.16 eV.•BaUO3 is useful for spintronics and optoelectronic devices whereas BaThO3 is suitable for optoelectronic application.
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.