Microscopic Theory of Atomic Diffusion Mechanisms in Silicon

Roberto Car, Paul J. Kelly, Atsushi Oshiyama, Sokrates T. Pantelides

Research output: Contribution to journalArticlepeer-review

265 Scopus citations


We report self-consistent Green's-function total-energy calculations which provide, for the first time, a firm theoretical framework for understanding the microscopic mechanisms of atomic diffusion in Si. We find that the self-interstitial has negative-U properties, roughly the same formation energy at several sites, small migration barriers, and charge-state instabilities that allow athermal migration along several paths. We also find that both vacancies and interstitials mediate self-diffusion and reconcile contrasting low- and high-temperature data.

Original languageEnglish (US)
Pages (from-to)1814-1817
Number of pages4
JournalPhysical review letters
Issue number20
StatePublished - 1984
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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