Ab initio study of magnetic properties of SiC-based diluted magnetic semiconductors

Abstract

In order to obtain quantum-mechanical understanding of electronic and spin properties of SiC:TM (TM=V, Cr, Mn, Fe, Co, Ni), we have performed ab initio total energy calculations based on the density-functional theory within the generalized gradient approximation. The ferromagnetic phase was found to be energetically favorable for the case of SiC:TMSi (TM=V, Cr, Mn). These diluted ferromagnetic semiconductors exhibit a half-metallic property with metallic majority-spin electrons and insulating minority-spin electrons.