A first principles study on electronic structure, magnetic and optical characteristics of Se doped CoNiFe2O4 spinel ferrites

Abstract

Employing first principles calculations within the Density Functional Theory, the influence of Se dopants on electronic structure, magnetic and optical characteristics of CoNiFe2O4 (CNFO) spinel ferrites (SFs) is elucidated. The role of Se dopants replacing the O atoms in the supercell is revealed by means of spin-asymmetric density of states, magnetic moment, and optical spectra. The findings suggest that electronic structure, magnetism and optical properties are determined by both Se content and atomic arrangment due to doping sites. It is shown that the energy band gap declines with increasing Se concentration and that, based on site occupation, a half metallic characteristic can be achieved. An appreciable spin polarization and relevant data on optical characteristics demonstrate that Se doped CNFO SFs are promising candidates for prospective spin dependent applications and visible light photocatalysis.