Ab initio understanding of magnetic properties in Zn2+ substitution of Fe3O4 ultra-thin film with dilute Zn substitution

Abstract

The mechanism of the magnetic properties on the Zn2+ substituted Fe3O4 film have been investigated based on first principle calculations. It is found that the surface effect plays an important role in the occupation of Zn ion, and in turn changes the magnetic moment. It may also destroy the half metallic behavior of Fe3O4 film even if the Zn2+ concentration only is one Zn2+ per unit cell (4%), which is different from that in bulk material.