Electronic structures and ferromagnetism in (Fe, Cr)-codoped 4H–SiC from first-principles investigations

Abstract Electronic structures and magnetic properties for double impurities (Fe and Cr) doped 4H silicon carbide (SiC) are studied by first principles calculations within the generalized gradient approximation (GGA) +U scheme. For single Fe-doped 4H–SiC, the local magnetic moments of Fe atom is about 3.76 μ B and the system exhibits half-metallic character. For single Cr atom doped 4H–SiC, the local magnetic moments of Cr atom is about 3.15 μ B . The introduction of Cr impurities does not destroy the semiconducting nature of Cr-doped 4H–SiC system. For (Fe, Cr)-codoped 4H–SiC, the magnetic coupling between the moments induced by Fe and Cr dopants is ferromagnetic and the origin of strong ferromagnetic coupling can be attributed to p - d hybridization interaction. We discuss the effect of silicon vacancy on the magnetism as well. Our calculations results show that (Fe, Cr)-codoped 4H–SiC exhibit half-metallic behavior, which is suitable for spintronic devices applications.