Surface plasmons on Pd(110): An ab initio calculation

The surface excitation spectra of the Pd(110) surface is analyzed in the framework of the time-dependent density functional theory. The ab initio electronic structure of this surface is included into the evaluation of the surface response function using a linear response approach. At small momentum...

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Autores: Muniain, Unai, Esteban, Ruben, Chernov, I. P., Aizpurua, Javier, Silkin, Viatcheslav M.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/250380
Acceso en línea:http://hdl.handle.net/10261/250380
Access Level:acceso abierto
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spelling Surface plasmons on Pd(110): An ab initio calculationMuniain, UnaiEsteban, RubenChernov, I. P.Aizpurua, JavierSilkin, Viatcheslav M.The surface excitation spectra of the Pd(110) surface is analyzed in the framework of the time-dependent density functional theory. The ab initio electronic structure of this surface is included into the evaluation of the surface response function using a linear response approach. At small momentum transfer the extrapolated energy of the surface plasmon is close to electron-energy-loss-spectroscopy measurements and can be understood considering the bulk Pd dielectric function. However, upon momentum increase the evaluated dispersion of the surface plasmon presents significant discrepancies with the published experimental data. While the experimental surface plasmon dispersion initially presents a strong negative slope, our calculations indicate a weak positive dispersion at all finite momentum transfers where this collective excitation is observed. Interestingly, we do not observe any noticeable effect on the collective surface excitations induced by the large number of surface states in the valence band of Pd(110). These states do not produce any additional mode at energies below the surface plasmon.We acknowledge funding from the Project of the Basque Government for consolidated groups of the Basque University, through the Department of Universities (Q-NANOFOT IT1164-19) and Project No. PI2017-30 of the Departamento de Educación, Política Lingüística y Cultura of the Basque Government. U.M., R.E., and J.A. acknowledge support from the Spanish Ministry of Science and Innovation (Grant No. PID2019-107432GB-I00). V.M.S. acknowledges support from the Spanish Ministry of Science and Innovation (Grant No. PID2019–105488GB–I00).Peer reviewedAmerican Physical SocietyUniversidad del País VascoEusko JaurlaritzaMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/250380reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107432GB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019–105488GB–I00https://doi.org/10.1103/PhysRevB.103.045407Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2503802026-05-22T06:33:51Z
dc.title.none.fl_str_mv Surface plasmons on Pd(110): An ab initio calculation
title Surface plasmons on Pd(110): An ab initio calculation
spellingShingle Surface plasmons on Pd(110): An ab initio calculation
Muniain, Unai
title_short Surface plasmons on Pd(110): An ab initio calculation
title_full Surface plasmons on Pd(110): An ab initio calculation
title_fullStr Surface plasmons on Pd(110): An ab initio calculation
title_full_unstemmed Surface plasmons on Pd(110): An ab initio calculation
title_sort Surface plasmons on Pd(110): An ab initio calculation
dc.creator.none.fl_str_mv Muniain, Unai
Esteban, Ruben
Chernov, I. P.
Aizpurua, Javier
Silkin, Viatcheslav M.
author Muniain, Unai
author_facet Muniain, Unai
Esteban, Ruben
Chernov, I. P.
Aizpurua, Javier
Silkin, Viatcheslav M.
author_role author
author2 Esteban, Ruben
Chernov, I. P.
Aizpurua, Javier
Silkin, Viatcheslav M.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidad del País Vasco
Eusko Jaurlaritza
Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description The surface excitation spectra of the Pd(110) surface is analyzed in the framework of the time-dependent density functional theory. The ab initio electronic structure of this surface is included into the evaluation of the surface response function using a linear response approach. At small momentum transfer the extrapolated energy of the surface plasmon is close to electron-energy-loss-spectroscopy measurements and can be understood considering the bulk Pd dielectric function. However, upon momentum increase the evaluated dispersion of the surface plasmon presents significant discrepancies with the published experimental data. While the experimental surface plasmon dispersion initially presents a strong negative slope, our calculations indicate a weak positive dispersion at all finite momentum transfers where this collective excitation is observed. Interestingly, we do not observe any noticeable effect on the collective surface excitations induced by the large number of surface states in the valence band of Pd(110). These states do not produce any additional mode at energies below the surface plasmon.
publishDate 2021
dc.date.none.fl_str_mv 2021
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/10261/250380
url http://hdl.handle.net/10261/250380
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107432GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019–105488GB–I00
https://doi.org/10.1103/PhysRevB.103.045407
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
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