Proton diffusion in crystalline silicon

F. Buda, Guido L. Chiarotti, R. Car, M. Parrinello

Research output: Contribution to journalArticlepeer-review

143 Scopus citations


An ab initio molecular dynamics simulation of high-temperature proton diffusion in crystalline silicon is presented. This is the first time dynamical effects have been included explicitly in the simulation of this system. We find that the diffusion proceeds via a jumplike mechanism. Because of dynamical effects the diffusion path is substantially different from that inferred from static total-energy calculations. The calculated diffusion coefficient and its temperature dependencne are in good agreement with the available experimental data. It is suggested that scattering experiments may distinguish between different diffusion paths.

Original languageEnglish (US)
Pages (from-to)294-297
Number of pages4
JournalPhysical review letters
Issue number3
StatePublished - 1989
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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