The study of electronic structure and optical properties of Ba2MnWO6 within density functional theory

Abstract

Based on density functional theory, the electronic and optical properties of double perovskites Ba2MnWO6 were studied using the generalized gradient approximation. We have looked into four magnetic configurations, such as collinear antiferromagnetic AF-1, AF-2 and noncollinear antiferromagnetic AF-NC1, AF-NC2 structures. The obtained results show that the valence band maximum is mainly dominated by Mn-3d orbitals, while the conduction band minimum is mainly composed of W-5d orbitals. In addition, Ba2MnWO6 is shown as an indirect band gap semiconductor. The gap between two main t2g,↑ and e2g,↑ manifolds of Mn-3d states, located at about 1.9 and 1 eV below Fermi level, is initiated as consequence of splitting in crystal field. From calculated optical results, Ba2MnWO6 indicates excellent light absorption in the ultraviolet range. Consequently, this material promises potential optical applications, such as solar cell functional in ultraviolet light.