Transition Metal Impurities in Silicon

Dilute transition metal impurities in silicon have been proposed as possible candidates for quantum computing materials due to their ability to preserve spin states. To correctly model the properties of these doped silicon systems we must first determine where in the solid these impurities are binding. To this end I have investigated the binding energies of transition metal ions in silicon at the tetrahedral interstitial, hexagonal interstitial, and substitutional locations. 

Using cluster methods, I’ve calculated the binding energies for the transition metal ions, with and without relaxation. Local relaxation of the lattice is extremely important for getting binding energies accurate enough to determine the preferred binding location.