Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations

The surface structure of Bi(110) has been investigated by low-energy electron diffraction intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110K and normal incidence reveal a bulk truncated (1×1) surface without indication of any structural reco...

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Detalhes bibliográficos
Autores: Sun, J., Mikkelsen, A., Fuglsang Jensen, M., Koroteev, Yuri M., Bihlmayer, Gustav, Chulkov, Eugene V., Adams, D. L., Hofmann, Ph., Pohl, K.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2006
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/226039
Acesso em linha:http://hdl.handle.net/10261/226039
Access Level:acceso abierto
Palavra-chave:ddc:530
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spelling Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculationsSun, J.Mikkelsen, A.Fuglsang Jensen, M.Koroteev, Yuri M.Bihlmayer, GustavChulkov, Eugene V.Adams, D. L.Hofmann, Ph.Pohl, K.ddc:530The surface structure of Bi(110) has been investigated by low-energy electron diffraction intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110K and normal incidence reveal a bulk truncated (1×1) surface without indication of any structural reconstruction despite the presence of dangling bonds on the surface layer. Good agreement is obtained between the calculated and measured diffraction intensities for this surface containing only one mirror-plane symmetry element and a buckled bilayer structure. No significant interlayer spacing relaxations are found. The Debye temperature for the surface layer is found to be lower than in the bulk, which is indicative of larger atomic vibrational amplitudes at the surface. Meanwhile, the second layer shows a Debye temperature close to the bulk value. The experimental results for the relaxations agree well with those of our first-principles calculation.This work was supported by the U.S. National Science Foundation Grant No. DMR-0134933, the Danish National Science Foundation, the Basque Country Government, and the University of the Basque Country .Peer reviewedAmerican Physical SocietyUniversidad del País VascoEusko JaurlaritzaNational Science Foundation (US)Danish National Research FoundationConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212006info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/226039reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttps://doi.org/10.1103/PhysRevB.74.245406Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2260392026-05-22T06:33:51Z
dc.title.none.fl_str_mv Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
title Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
spellingShingle Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
Sun, J.
ddc:530
title_short Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
title_full Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
title_fullStr Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
title_full_unstemmed Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
title_sort Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
dc.creator.none.fl_str_mv Sun, J.
Mikkelsen, A.
Fuglsang Jensen, M.
Koroteev, Yuri M.
Bihlmayer, Gustav
Chulkov, Eugene V.
Adams, D. L.
Hofmann, Ph.
Pohl, K.
author Sun, J.
author_facet Sun, J.
Mikkelsen, A.
Fuglsang Jensen, M.
Koroteev, Yuri M.
Bihlmayer, Gustav
Chulkov, Eugene V.
Adams, D. L.
Hofmann, Ph.
Pohl, K.
author_role author
author2 Mikkelsen, A.
Fuglsang Jensen, M.
Koroteev, Yuri M.
Bihlmayer, Gustav
Chulkov, Eugene V.
Adams, D. L.
Hofmann, Ph.
Pohl, K.
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidad del País Vasco
Eusko Jaurlaritza
National Science Foundation (US)
Danish National Research Foundation
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv ddc:530
topic ddc:530
description The surface structure of Bi(110) has been investigated by low-energy electron diffraction intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110K and normal incidence reveal a bulk truncated (1×1) surface without indication of any structural reconstruction despite the presence of dangling bonds on the surface layer. Good agreement is obtained between the calculated and measured diffraction intensities for this surface containing only one mirror-plane symmetry element and a buckled bilayer structure. No significant interlayer spacing relaxations are found. The Debye temperature for the surface layer is found to be lower than in the bulk, which is indicative of larger atomic vibrational amplitudes at the surface. Meanwhile, the second layer shows a Debye temperature close to the bulk value. The experimental results for the relaxations agree well with those of our first-principles calculation.
publishDate 2006
dc.date.none.fl_str_mv 2006
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/226039
url http://hdl.handle.net/10261/226039
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://doi.org/10.1103/PhysRevB.74.245406
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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