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

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dc.creator Carrasco Rodríguez, Javier
dc.creator López, Núria (López Alonso)
dc.creator Illas i Riera, Francesc
dc.date 2010-07-05T09:17:00Z
dc.date 2010-07-05T09:17:00Z
dc.date 2004
dc.date.accessioned 2024-12-16T10:24:33Z
dc.date.available 2024-12-16T10:24:33Z
dc.identifier 0031-9007
dc.identifier http://hdl.handle.net/2445/13264
dc.identifier 526328
dc.identifier.uri http://fima-docencia.ub.edu:8080/xmlui/handle/123456789/17885
dc.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.
dc.format 4 p.
dc.format application/pdf
dc.language eng
dc.publisher American Physical Society
dc.relation Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.93.225502
dc.relation Physical Review Letters, 2004, vol. 93, núm. 22, p. 225502-1-225502-4
dc.relation http://dx.doi.org/10.1103/PhysRevLett.93.225502
dc.rights (c) American Physical Society, 2004
dc.rights info:eu-repo/semantics/openAccess
dc.source Articles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject Òxids metàl·lics
dc.subject Estructura electrònica
dc.subject Metalls
dc.subject Propietats elèctriques
dc.subject Metallic oxides
dc.subject Electronic structure
dc.subject Metals
dc.subject Electric properties
dc.title First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/publishedVersion


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