Investigation on the physical properties of Ni doped SrTiO3 by first-principle calculations

Abstract

In present work, the magneto-electronic and optical features of Sr1-xNixTiO3 (x = 12.5%, 25%, 50% and 75%) compounds are calculated using full potential linearized augmented plane wave (FP-LAPW) scheme within density functional theory (DFT) as employed in WIEN2k software. The electronic band structures (BS) and density of states (DOS) interpret the induced half metallic ferromagnetism mainly originating from highly spin polarized Ni-d states. The computed value of total magnetic moment of Sr1-xNixTiO3 is 1.99998, 1.99991, 2.00003 and 2.00005 µB at 12.5%, 25%, 50% and 75% concentration respectively, which emerge primarily due to Ni-3d electrons. Furthermore, the optical features (refraction, dielectric function, absorption, and reflectivity) have also been computed within energy range of 0-10 eV. Sr1-xNixTiO3 is optically active in visible to ultraviolet (UV) region owing to low reflectivity and high absorption. Results portray that the studied compound is a potential contender for its usage in the development of spintronic and optoelectronic devices.