Previous calculations for diffusion coefficients in solids had relied upon empirical potentials and/or dynamical simulations, both of which had considerable limitations. A practical approach was presented here that was based upon rate theory and which permitted the calculation of temperature-dependent diffusion coefficients from static first-principles calculations. The results for H in Si were in excellent agreement with recent first-principles dynamical calculations for high temperatures, and with experimental data. They also clarified the nature of diffusion pathways and anharmonic effects.

P.E.Blöchl, C.G.Van de Walle, S.T.Pantelides: Physical Review Letters, 1990, 64[12], 1401-4