The first parameter-free calculations of self-diffusion constants in Si were reported. The constants were calculated for defect-mediated mechanisms by using the local-density approximation, together with  ab initio  molecular dynamics simulations. The diffusion constant for the concerted exchange mechanism was obtained from earlier results. Within the range of experimental values, the self-interstitial mechanism predominated over the contributions of other mechanisms.

P.E.Blöchl, E.Smargiassi, R.Car, D.B.Laks, W.Andreoni, S.T.Pantelides: Physical Review Letters, 1993, 70[16], 2435-8