Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data

We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational m...

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Detalhes bibliográficos
Autores: Rossen, Erwin T. R., Flipse, C. F. J., Cerdá, Jorge I.
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2013
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/94715
Acesso em linha:http://hdl.handle.net/10261/94715
Access Level:Acceso aberto
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spelling Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling dataRossen, Erwin T. R.Flipse, C. F. J.Cerdá, Jorge I.We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational mode calculations for surface and tip independently. The most relevant interactions in the inelastic current are identified as the inelastic tunneling terms, which are taken into account up to lowest order, while all other inelastic contributions are neglected. As long as the system is under tunneling regime conditions and there is no physisorbed molecule on the surface or tip apex, this lowest order in inelastic tunneling (LOIT) approach reduces drastically the computational cost compared to related approaches while maintaining a good accuracy. Adopting the wide-band limit for both tip and surface further reduces calculation times significantly, and is shown to give similar results to when the full energy dependence of the Green's functions is taken into account. The LOIT is applied to the Cu(111)+CO system probed by a clean and a CO contaminated tip to find good agreement with previous works. Different parameters involved in the calculations such as basis sets, k sampling, tip-sample distance, or temperature, among others, are discussed in detail. © 2013 American Physical Society.J.C. acknowledges financial support from the Spanish Ministry of Innovation and Science under Contract No.MAT2010-18432.Peer ReviewedAmerican Physical Society2014201420132014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/94715reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1103/PhysRevB.87.235412info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/947152026-05-22T06:33:51Z
dc.title.none.fl_str_mv Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
title Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
spellingShingle Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
Rossen, Erwin T. R.
title_short Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
title_full Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
title_fullStr Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
title_full_unstemmed Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
title_sort Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data
dc.creator.none.fl_str_mv Rossen, Erwin T. R.
Flipse, C. F. J.
Cerdá, Jorge I.
author Rossen, Erwin T. R.
author_facet Rossen, Erwin T. R.
Flipse, C. F. J.
Cerdá, Jorge I.
author_role author
author2 Flipse, C. F. J.
Cerdá, Jorge I.
author2_role author
author
description We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational mode calculations for surface and tip independently. The most relevant interactions in the inelastic current are identified as the inelastic tunneling terms, which are taken into account up to lowest order, while all other inelastic contributions are neglected. As long as the system is under tunneling regime conditions and there is no physisorbed molecule on the surface or tip apex, this lowest order in inelastic tunneling (LOIT) approach reduces drastically the computational cost compared to related approaches while maintaining a good accuracy. Adopting the wide-band limit for both tip and surface further reduces calculation times significantly, and is shown to give similar results to when the full energy dependence of the Green's functions is taken into account. The LOIT is applied to the Cu(111)+CO system probed by a clean and a CO contaminated tip to find good agreement with previous works. Different parameters involved in the calculations such as basis sets, k sampling, tip-sample distance, or temperature, among others, are discussed in detail. © 2013 American Physical Society.
publishDate 2013
dc.date.none.fl_str_mv 2013
2014
2014
2014
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/10261/94715
url http://hdl.handle.net/10261/94715
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1103/PhysRevB.87.235412
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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