First-principles study of the electronic and magnetic properties of a Nickel–Zinc ferrite: ZnxNi1−xFe2O4

Abstract

Using first-principles density functional theory within the generalized gradient approximation method, the effect of Zn doping on electronic and magnetic properties of NiFe2O4 ferrite spinel has been studied. The crystal structure of the compounds is assigned to a pseudocubic structure and the lattice constant increases as the Zn concentration increases. Our spin-polarized calculations give a half-metallic state for NiFe2O4 and a normal metal state for ZnxNi1−xFe2O4 (0<x≤0.5). Based on the magnetic properties calculations, it is found that the saturation magnetic moment enhances linearly with increase in the Zn content in NiFe2O4. The Zn doping in NiFe2O4 also induces strong ferrimagnetism since it decreases the magnetic moment of A-sites.