  We report a first-principles study of vacancy-induced self-diffusion in
crystalline silicon. Starting form a fully relaxed configuration with a neutral
vacancy, we proceed to search for local diffusion paths. The diffusion of the
vacancy proceeds by hops to first nearest neighbor with an energy barrier of
0.40 eV in agreement with experimental results. Competing mechanisms are
identified, like the reorientation, and the recombination of dangling bonds by
Wooten-Winer-Weaire process.

Materials Science