The electronic and magnetic properties of Zn0.875Fe0.125Se alloy

Electronic and magnetic properties of alloy Zn0.875Fe0.125Se are studied using density functional theory and generalized gradient approximation. The systematic analysis of electronic band structure, density of states, partial density of states and magnetic moment reveals that the alloy exhibits half metallic ferromagnetic behaviour. The value of calculated total magnetic moment per Fe atom is 4 μB. The p–d hybridization causes delocalization of magnetic moment of Fe atom and produces small local magnetic moments on the nonmagnetic Zn and Se atoms.