First-principles calculations of diffusion constants in silicon

Abstract

Existing calculations of diffusion coefficients in solids have so far relied on empirical potentials and/or dynamical simulations, both of which entail important limitations. We present a practical approach that is based on rate theory and allows the calculation of temperature-dependent diffusion coefficients from static total energy calculations. Results for hydrogen in silicon are in excellent agreement with recent first-principles dynamical calculations at high temperatures and with experiment.