dc.creator | Graciani Alonso, Jesús | es |
dc.creator | Márquez Cruz, Antonio Marcial | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2016-11-15T08:58:15Z | |
dc.date.available | 2016-11-15T08:58:15Z | |
dc.date.issued | 2005 | |
dc.identifier.citation | Graciani Alonso, J., Márquez Cruz, A.M. y Fernández Sanz, J. (2005). Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations. Physical Review B - Condensed Matter and Materials Physics, 72 (5), 054117-1-054117-6. | |
dc.identifier.issn | 1098-0121 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48572 | |
dc.description.abstract | Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, in particular, the most stable structure of stoichiometric titanium monoxide corresponds to a monoclinic phase, α-TiO, showing 15% vacancies. The role of such vacancies on the stability of the solid has been the subject of speculations for the last 30 years. We report in this work a theoretical study of the electronic structure of α-TiO based on generalized gradient approximation density functional calculations. Analysis of electron distribution changes induced by the creation of defects on the ideal rock-salt structure allows us to clarify the significant function played by both O and Ti ordered vacancies that work together on stabilization of the material. Stabilization of the monoclinic phase with respect to the cubic one involves a noticeable repolarization of the Ti 3d orbitals that simultaneously contribute to two cooperative mechanisms, (i) enhancement of the Ti-Ti bonding interactions through and around the oxygen vacancies, and (ii) electrostatic stabilization resulting from electron density accumulation in a oxygen vacancy (cation environment) together with electron density depletion in titanium vacancy (anionic environment) | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Physical Society | es |
dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics, 72 (5), 054117-1-054117-6. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.publisherversion | 10.1103/PhysRevB.72.054117 | es |
idus.format.extent | 6 p. | es |
dc.journaltitle | Physical Review B - Condensed Matter and Materials Physics | es |
dc.publication.volumen | 72 | es |
dc.publication.issue | 5 | es |
dc.publication.initialPage | 054117-1 | es |
dc.publication.endPage | 054117-6 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48572 | |