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dc.contributor.authorPATTERSON, CHARLESen
dc.contributor.authorMCGILP, JOHNen
dc.date.accessioned2015-01-05T16:48:52Z
dc.date.available2015-01-05T16:48:52Z
dc.date.issued2011en
dc.date.submitted2011en
dc.identifier.citationC. H. Patterson, S. Banerjee, J. F. McGilp, Optical and phonon excitations of modified Pandey chains at the Si(111)-2×1 surface, Physical Review B, 84, 15, 2011, 155314-en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/72899
dc.descriptionPUBLISHEDen
dc.description.abstractThe modified Pandey π-bonded chain structure for the (2×1) reconstruction of the Si(111) surface has two nearly degenerate structures in which one or the other of two atoms in the π chain is the outermost atom at the surface. Recent experimental data suggest that both structures can be found on a single Si(111) surface. Surface structures, reflectance anisotropy spectra, and the phonon contribution to the surface conductivity are calculated using a hybrid density functional theory (DFT) method. The modified Pandey chain with a positive tilt of the atoms in the π chain has the lowest energy. A phonon around 50 meV polarized parallel to the π chains has anomalously large, anisotropic Born effective charges and dominates the conductivity. The hybrid DFT approach is suitable for calculating excitations in complex surface and interface structures with large unit cells.en
dc.format.extent155314en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseries84en
dc.relation.ispartofseries15en
dc.rightsYen
dc.subjectPandey chainsen
dc.titleOptical and phonon excitations of modified Pandey chains at the Si(111)-2×1 surfaceen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/cpttrsonen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/jmcgilpen
dc.identifier.rssinternalid76857en
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.84.155314en
dc.rights.ecaccessrightsopenAccess
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://link.aps.org/doi/10.1103/PhysRevB.84.155314en
dc.identifier.orcid_id0000-0003-2187-5642en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorGrantNumber11/RFP/PHY3047en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorGrantNumber09/RFP/MTR2295en


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