Nonadiabatic Born Effective Charges in Metals and the Drude Weight

6 pages, 3 figures. Supplemental material: 10 pages, 11 figures

Detalles Bibliográficos
Autores: Dreyer, Cyrus E., Coh, Sinisa, Stengel, Massimiliano
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/269698
Acceso en línea:http://hdl.handle.net/10261/269698
http://arxiv.org/abs/2103.04425v2
Access Level:acceso abierto
Palabra clave:Electric polarization
Electron-phonon coupling
First-principles calculations
Lattice dynamics
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spelling Nonadiabatic Born Effective Charges in Metals and the Drude WeightDreyer, Cyrus E.Coh, SinisaStengel, MassimilianoElectric polarizationElectron-phonon couplingFirst-principles calculationsLattice dynamics6 pages, 3 figures. Supplemental material: 10 pages, 11 figuresIn insulators, Born effective charges describe the electrical polarization induced by the displacement of individual atomic sublattices. Such a physical property is at first sight irrelevant for metals and doped semiconductors, where the macroscopic polarization is ill defined. Here we show that, in clean conductors, going beyond the adiabatic approximation results in nonadiabatic Born effective charges that are well defined in the low-frequency limit. In addition, we find that the sublattice sum of the nonadiabatic Born effective charges does not vanish as it does in the insulating case, but instead is proportional to the Drude weight. We demonstrate these formal results with density functional perturbation theory calculations of Al and electron-doped SnS_{2} and SrTiO_{3}.We thank D. Vanderbilt and R. Resta for discussions and insightful comments on the manuscript. C. E. D. acknowledges support from the National Science Foundation under Grant No. DMR-1918455. S. C. acknowledges support from the National Science Foundation under Grant No. DMR-1848074. M. S. acknowledges support from the European Research Council (ERC) through Grant “MULTIFLEXO” No. 724529; from Ministerio de Economia, Industria y Competitividad (MINECO-Spain) through Grants No. PID2019–108573GB-C22 and No. CEX2019-000917-S; and from Generalitat de Catalunya (Grant No. 2017 SGR1506). The Flatiron Institute is a division of the Simons Foundation.With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S).Peer reviewedAmerican Physical SocietyNational Science Foundation (US)European Research CouncilMinisterio de Ciencia, Innovación y Universidades (España)Generalitat de CatalunyaConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202220222022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/269698http://arxiv.org/abs/2103.04425v2reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/724529info:eu-repo/grantAgreement/MICIU/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/PID2019–108573GB-C22info:eu-repo/grantAgreement/MICIU/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/CEX2019-000917-SPhysical review lettershttp://dx.doi.org/10.1103/PhysRevLett.128.095901Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2696982026-05-22T06:33:51Z
dc.title.none.fl_str_mv Nonadiabatic Born Effective Charges in Metals and the Drude Weight
title Nonadiabatic Born Effective Charges in Metals and the Drude Weight
spellingShingle Nonadiabatic Born Effective Charges in Metals and the Drude Weight
Dreyer, Cyrus E.
Electric polarization
Electron-phonon coupling
First-principles calculations
Lattice dynamics
title_short Nonadiabatic Born Effective Charges in Metals and the Drude Weight
title_full Nonadiabatic Born Effective Charges in Metals and the Drude Weight
title_fullStr Nonadiabatic Born Effective Charges in Metals and the Drude Weight
title_full_unstemmed Nonadiabatic Born Effective Charges in Metals and the Drude Weight
title_sort Nonadiabatic Born Effective Charges in Metals and the Drude Weight
dc.creator.none.fl_str_mv Dreyer, Cyrus E.
Coh, Sinisa
Stengel, Massimiliano
author Dreyer, Cyrus E.
author_facet Dreyer, Cyrus E.
Coh, Sinisa
Stengel, Massimiliano
author_role author
author2 Coh, Sinisa
Stengel, Massimiliano
author2_role author
author
dc.contributor.none.fl_str_mv National Science Foundation (US)
European Research Council
Ministerio de Ciencia, Innovación y Universidades (España)
Generalitat de Catalunya
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Electric polarization
Electron-phonon coupling
First-principles calculations
Lattice dynamics
topic Electric polarization
Electron-phonon coupling
First-principles calculations
Lattice dynamics
description 6 pages, 3 figures. Supplemental material: 10 pages, 11 figures
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2022
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/10261/269698
http://arxiv.org/abs/2103.04425v2
url http://hdl.handle.net/10261/269698
http://arxiv.org/abs/2103.04425v2
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#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/724529
info:eu-repo/grantAgreement/MICIU/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/PID2019–108573GB-C22
info:eu-repo/grantAgreement/MICIU/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/CEX2019-000917-S
Physical review letters
http://dx.doi.org/10.1103/PhysRevLett.128.095901
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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