Structural and electronic properties of Ti impurities in SiC: an ab initio investigation

We carried a theoretical investigation on the electronic and structural properties of titanium impurities in silicon carbide. The calculations were performed using the spin-polarized full-potential linearized augmented plane-wave method in the supercell approach. The geometry and atomic structures, transition and formation energies of isolated Ti impurities in 3C-SiC were computed. For each configuration, the atoms around the impurity site were allowed to relax following the damped Newton dynamics scheme. The results were compared to available experimental data on hexagonal silicon carbide.