Ab initio studies of magnetism in transition-metal-doped silicon carbide

Electronic properties of iron-doped 4H silicon carbide (SiC-Fe) are calculated using an ab initio full potential linearized augmented plane wave technique. Similar to what is known for iron and its alloys, it is found that volume dependencies of SiC-Fe crystal total energy are multiple valued. The two solutions found correspond to nonmagnetic and ferromagnetic configurations of iron atoms. Calculated densities of states demonstrate close to half-metallic spin polarization of iron bands in the SiC band gap in the latter case. A possibility of obtaining magnetic polarization in a state which is a mix of the magnetic and nonmagnetic configurations in SiC-Fe and other diluted magnetic semiconductor material systems is discussed.