Peter E. Blöchl, Enrico Smargiassi, et al.
Physical Review Letters
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 first-principles calculations. Results for hydrogen in silicon are in excellent agreement with recent first-principles dynamical calculations at high temperatures and with experiment. They further elucidate the nature of diffusion pathways and anharmonic effects. © 1990 The American Physical Society.
Peter E. Blöchl, Enrico Smargiassi, et al.
Physical Review Letters
Chris G. Van de Walle, D.B. Laks, et al.
Journal of Crystal Growth
J.H. Stathis, S.T. Pantelides
Physical Review B
Peter E. Blöchl, M. Parrinello
Physical Review B