Insight into the origin of magnetism in Iron-doped cadmium sulfide thin films from first principles calculations

We report a theoretical study of electronic structures and magnetic properties of Fe-doped CdS (10-10) thin films using first principle calculations within the density functional theory. It is shown that Fe atoms occupying Cd sites prefer to reside on the surface and couple antiferromagnetically. However, our results show the existence of competition between ferromagnetic and antiferromagnetic coupling because of the smaller total energy difference. Moreover, our density of states shows the existence of a simultaneous hybridization between the Fe d and S p states near the Fermi level.