Structural and electronic properties of 3d transition metal impurities in silicon carbide -: art. no. 155212

We carried out a theoretical investigation on the electronic and structural properties of typical residual transition metal impurities in silicon carbide. The calculations were performed using the all electron spin-polarized full-potential linearized augmented plane-wave methodology. The results on stability, spin states, hyperfine parameters, formation and transition energies of isolated Ti, V, and Cr impurities in 3C-SiC and 2H-SiC were compared to available experimental data.