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

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dc.contributor.author Healy, Sorcha B.
dc.contributor.author Filippi, Claudia
dc.contributor.author Kratzer, Peter
dc.contributor.author Penev, E
dc.contributor.author Scheffler, Matthias
dc.date.accessioned 2017-09-08T09:15:49Z
dc.date.available 2017-09-08T09:15:49Z
dc.date.issued 2001
dc.identifier.citation Healy, 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.87.016105 en
dc.identifier.volume 87
dc.identifier.issued 1
dc.identifier.issn 0031-9007
dc.identifier.issn 1079-7114
dc.identifier.uri http://hdl.handle.net/10468/4659
dc.identifier.doi 10.1103/PhysRevLett.87.016105
dc.description.abstract Recent 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.uri https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.87.016105
dc.rights © 2001, American Physical Society en
dc.subject Ab-initio cluster en
dc.subject Scanning tunneling microscopy en
dc.subject Si(001) surface en
dc.subject Wave functions en
dc.subject Phase transition en
dc.subject Low temperature en
dc.subject Buckled dimers en
dc.subject Adsorption en
dc.subject Desorption en
dc.subject Density en
dc.title Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Sorcha B. Healy, Physics, University College Cork, Cork, Ireland. +353-21-490-3000.
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.internal.wokid WOS:000169822900033
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review Letters en
dc.identifier.articleid 16105


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