The magnetism driven by vacancies in Fe-doped 6H-SiC: A first-principles calculation

Abstract The magnetism induced by intrinsic defects in Fe-doped SiC is investigated by using the first-principle method based on density functional theory. Various intrinsic defects like Si vacancies, C vacancies, or Si-C divacancies are considered to explore the effect of defect complexes formed by Fe and intrinsic vacancies on the magnetism. Our calculated results show that Fe-doped SiC without intrinsic vacancies does not exhibit any magnetic moment, while the Si vacancy, C vacancies or Si-C divacancies adjacent to Fe atom play an important role in inducing Fe magnetic moments. This can be ascribed to the change of the crystal field around Fe atom with the local environment. The origin of the magnetic moment is in detail discussed by analyzing the electronic structures. Our study can provide an indirect evidence for existence of the possible vacancies that may occur during Fe implantation into SiC.