First-principle total-energy calculations performed for group-IV adatom diffusion on hydrogenated Si(100) surfaces were reviewed. Elementary atomic reactions during surface diffusion were identified. The morphology of epitaxially grown films was analyzed on the basis of quantum mechanical calculations.

First-Principles Calculations for Mechanisms of Semiconductor Epitaxial Growth. A.Oshiyama: Journal of Crystal Growth, 2002, 237-239, 1-7