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

Carrasco Rodríguez, Javier; López, Núria (López Alonso); Illas i Riera, Francesc

Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/13264

Full metadata record

DC Field	Value	Language
dc.contributor.author	Carrasco Rodríguez, Javier	cat
dc.contributor.author	López, Núria (López Alonso)	cat
dc.contributor.author	Illas i Riera, Francesc	cat
dc.date.accessioned	2010-07-05T09:17:00Z	-
dc.date.available	2010-07-05T09:17:00Z	-
dc.date.issued	2004	-
dc.identifier.issn	0031-9007	-
dc.identifier.uri	http://hdl.handle.net/2445/13264	-
dc.description.abstract	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.	eng
dc.format.extent	4 p.	-
dc.format.mimetype	application/pdf	-
dc.language.iso	eng	eng
dc.publisher	American Physical Society	cat
dc.relation.isformatof	Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.93.225502	cat
dc.relation.ispartof	Physical Review Letters, 2004, vol. 93, núm. 22, p. 225502-1-225502-4	cat
dc.relation.uri	http://dx.doi.org/10.1103/PhysRevLett.93.225502	-
dc.rights	(c) American Physical Society, 2004	cat
dc.source	Articles publicats en revistes (Ciència dels Materials i Química Física)	-
dc.subject.classification	Òxids metàl·lics	cat
dc.subject.classification	Estructura electrònica	cat
dc.subject.classification	Metalls	cat
dc.subject.classification	Propietats elèctriques	cat
dc.subject.other	Metallic oxides	eng
dc.subject.other	Electronic structure	eng
dc.subject.other	Metals	eng
dc.subject.other	Electric properties	eng
dc.title	First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides	eng
dc.type	info:eu-repo/semantics/article	eng
dc.type	info:eu-repo/semantics/publishedVersion	-
dc.identifier.idgrec	526328	-
dc.rights.accessRights	info:eu-repo/semantics/openAccess	-
Appears in Collections:	Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:

File	Description	Size	Format
526328.pdf		395.98 kB	Adobe PDF	View/Open

Show simple item record