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

► The Fe(A)3d states are relatively insensitive to the change of the Zn content. ► And substitution of Ni with Zn enhances localization of the Fe(B)3d states. ► 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.