Magnetic and optical characteristics of Fe doped SrTiO3 perovskite compound: a first principle study

Abstract

In this study, we theoretically probed the electronic, magnetic and optical characteristics of Sr1-xFexTiO3 and SrTi1-xFexO3 perovskite materials with the implementation of DFT based Wein2K code. In both doping atom is partially removed by (Fe) dopant. The substitution of Fe at A-site in SrTiO3 consequences the half-metallic ferromagnetic (FHM) character, while the substitution of Fe at B-site in SrTiO3 resulted into metallic character of the studied material. Moreover, In Sr0.5Fe0.5TiO3 the local magnetic moment of Fe is slightly decreased, whereas in SrTi0.5Fe0.5O3 the Fe magnetic moment is highly decreased from its free space value 4 µB. This reduction is due to p-d hybridization. In case of Sr0.5Fe0.5TiO3, the exchange constants N0α for s-d and N0β for p-d interaction are computed. The optical response of studied materials is described by jn.hat Sr0.5Fe0.5TiO3 is a prominent candidate for spintronics applications.