R. Car, P.J. Kelly, et al.
ICDS 1984
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.
R. Car, P.J. Kelly, et al.
ICDS 1984
Peter E. Blöchl
Physical Review B
P.J.H. Denteneer, C.G. Van De Walle, et al.
Physical Review Letters
S.T. Pantelides
MRS Proceedings 1993