Silicon self-diffusion constants by tight-binding molecular dynamics

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Jääskeläinen, Anna Colombo, Luciano Nieminen, Risto 2018-05-22T14:35:39Z 2018-05-22T14:35:39Z 2001-12-15
dc.identifier.citation Jääskeläinen , A , Colombo , L & Nieminen , R 2001 , ' Silicon self-diffusion constants by tight-binding molecular dynamics ' PHYSICAL REVIEW B , vol 64 , no. 23 , 233203 , pp. 1-3 . DOI: 10.1103/PhysRevB.64.233203 en
dc.identifier.issn 0163-1829
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 4f8cbbe2-b4fa-4c21-83ca-8e8dccb79718
dc.identifier.other PURE ITEMURL:
dc.identifier.other PURE LINK:
dc.identifier.other PURE FILEURL:
dc.description.abstract The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics scheme to compute formation free energies of native point defects in bulk silicon. By combining previous simulated diffusivity data with present free-energy estimates, we present a thorough quantum-mechanical picture of self-diffusion in silicon that is both consistent with the state-of-the-art experimental data and able to predict separately the vacancy and self-interstitial contributions. en
dc.format.extent 3
dc.format.extent 1-3
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 64, issue 23 en
dc.rights openAccess en
dc.subject.other Electronic, Optical and Magnetic Materials en
dc.subject.other Condensed Matter Physics en
dc.title Silicon self-diffusion constants by tight-binding molecular dynamics en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.contributor.department University of Cagliari
dc.subject.keyword Electronic, Optical and Magnetic Materials
dc.subject.keyword Condensed Matter Physics
dc.identifier.urn URN:NBN:fi:aalto-201805222338
dc.identifier.doi 10.1103/PhysRevB.64.233203
dc.type.version publishedVersion

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