The thermodynamic integration method was incorporated into a tight-binding molecular dynamics scheme in order to compute the formation free energies of native point defects. By combining previous simulated diffusivity data with these free-energy estimates, a complete quantum-mechanical picture of self-diffusion was obtained which was consistent with state-of-the-art experimental data and able to predict vacancy and self-interstitial contributions separately.

Silicon Self-Diffusion Constants by Tight-Binding Molecular Dynamics. Jääskeläinen, A., Colombo, L., Nieminen, R.: Physical Review B, 2001, 64[23], 233203