First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides

Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy int...

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Autores: Carrasco Rodríguez, Javier, López, Núria (López Alonso), Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2004
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/13264
Acceso en línea:https://hdl.handle.net/2445/13264
Access Level:acceso abierto
Palabra clave:Òxids metàl·lics
Estructura electrònica
Metalls
Propietats elèctriques
Metallic oxides
Electronic structure
Metals
Electric properties
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spelling First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxidesCarrasco Rodríguez, JavierLópez, Núria (López Alonso)Illas i Riera, FrancescÒxids metàl·licsEstructura electrònicaMetallsPropietats elèctriquesMetallic oxidesElectronic structureMetalsElectric propertiesOxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ionicity, the Madelung potential, and lattice relaxation. It is found that the Madelung potential controls the oxygen vacancy properties of highly ionic oxides whereas a more complex picture arises for covalent ZnO.American Physical Society2004info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/13264Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.93.225502Physical Review Letters, 2004, vol. 93, núm. 22, p. 225502-1-225502-4http://dx.doi.org/10.1103/PhysRevLett.93.225502(c) American Physical Society, 2004info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/132642026-05-27T06:46:51Z
dc.title.none.fl_str_mv First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
title First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
spellingShingle First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
Carrasco Rodríguez, Javier
Òxids metàl·lics
Estructura electrònica
Metalls
Propietats elèctriques
Metallic oxides
Electronic structure
Metals
Electric properties
title_short First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
title_full First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
title_fullStr First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
title_full_unstemmed First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
title_sort First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
dc.creator.none.fl_str_mv Carrasco Rodríguez, Javier
López, Núria (López Alonso)
Illas i Riera, Francesc
author Carrasco Rodríguez, Javier
author_facet Carrasco Rodríguez, Javier
López, Núria (López Alonso)
Illas i Riera, Francesc
author_role author
author2 López, Núria (López Alonso)
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Òxids metàl·lics
Estructura electrònica
Metalls
Propietats elèctriques
Metallic oxides
Electronic structure
Metals
Electric properties
topic Òxids metàl·lics
Estructura electrònica
Metalls
Propietats elèctriques
Metallic oxides
Electronic structure
Metals
Electric properties
description Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ionicity, the Madelung potential, and lattice relaxation. It is found that the Madelung potential controls the oxygen vacancy properties of highly ionic oxides whereas a more complex picture arises for covalent ZnO.
publishDate 2004
dc.date.none.fl_str_mv 2004
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/13264
url https://hdl.handle.net/2445/13264
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.93.225502
Physical Review Letters, 2004, vol. 93, núm. 22, p. 225502-1-225502-4
http://dx.doi.org/10.1103/PhysRevLett.93.225502
dc.rights.none.fl_str_mv (c) American Physical Society, 2004
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Physical Society, 2004
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301629

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