Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study

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dc.contributor.authorHealy, Sorcha B.
dc.contributor.authorFilippi, Claudia
dc.contributor.authorKratzer, Peter
dc.contributor.authorPenev, E
dc.contributor.authorScheffler, Matthias
dc.date.accessioned2017-09-08T09:15:49Z
dc.date.available2017-09-08T09:15:49Z
dc.date.issued2001
dc.description.abstractRecent low-temperature scanning tunneling experiments have questioned the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface, undermining the ability of density functional theory to accurately describe electronic correlations at surfaces. We present quantum Monte Carlo calculations on large cluster models of the surface, and conclude that buckling remains energetically favorable even when the present-day best treatment of electronic correlation is employed. The implications for experimental interpretation are discussed.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid16105
dc.identifier.citationHealy, S. B., Filippi, C., Kratzer, P., Penev, E. and Scheffler, M. (2001) 'Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study', Physical Review Letters, 87(1), 016105 (4pp). doi: 10.1103/PhysRevLett.87.016105en
dc.identifier.doi10.1103/PhysRevLett.87.016105
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.issued1
dc.identifier.journaltitlePhysical Review Lettersen
dc.identifier.urihttps://hdl.handle.net/10468/4659
dc.identifier.volume87
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urihttps://journals.aps.org/prl/abstract/10.1103/PhysRevLett.87.016105
dc.rights© 2001, American Physical Societyen
dc.subjectAb-initio clusteren
dc.subjectScanning tunneling microscopyen
dc.subjectSi(001) surfaceen
dc.subjectWave functionsen
dc.subjectPhase transitionen
dc.subjectLow temperatureen
dc.subjectBuckled dimersen
dc.subjectAdsorptionen
dc.subjectDesorptionen
dc.subjectDensityen
dc.titleRole of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo studyen
dc.typeArticle (peer-reviewed)en
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