First-principles calculations of self-diffusion constants in silicon

Peter E. Blöchl, Enrico Smargiassi, R. Car, D. B. Laks, W. Andreoni, S. T. Pantelides

Research output: Contribution to journalArticlepeer-review

273 Scopus citations


We report the first parameter-free calculations of self-diffusion constants in silicon. We have computed diffusion constants for the defect-mediated mechanisms using the local-density approximation in combination with ab initio molecular-dynamics simulations and obtained the diffusion constant for the concerted exchange mechanism from earlier results by Pandey and Kaxiras. We obtain diffusion constants in the range of the experimental values, with the self-interstitial mechanism dominating over the contribution of the other mechanisms.

Original languageEnglish (US)
Pages (from-to)2435-2438
Number of pages4
JournalPhysical review letters
Issue number16
StatePublished - 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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