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Bond formation at the Ni/ZrO_(2) interface

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dc.contributor.authorBeltrán Fínez, Juan Ignacio
dc.contributor.authorGallego, S.
dc.contributor.authorCerdá, J.
dc.contributor.authorMoya, J. S.
dc.contributor.authorMuñoz, María del Carmen
dc.date.accessioned2023-06-20T10:57:37Z
dc.date.available2023-06-20T10:57:37Z
dc.date.copyright© 2003 The American Physical Society. This work was partially financed by the Spanish DGICyT under Contracts Nos. BFM2000/1330, MAT2001-1596, and MAT2000-1354. S.G. acknowledges financial support from the I3P Program of the C.S.I.C.en
dc.date.issued2003-08-15
dc.description.abstractWe report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO_(2)(100) polar interfaces. Ab initio density functional theory calculations demonstrate that both Zr/Ni and O/Ni junctions are energetically stable, and predict that two different interactions determine the interface adhesion. Our results reveal that O-Ni ionic bonds are formed by Ni electron donation, while the Zr-Ni bonds show a mixed character with ionic and electron hybridization contributions.en
dc.description.departmentDepto. de Estructura de la Materia, Física Térmica y Electrónica
dc.description.facultyFac. de Ciencias Físicas
dc.description.refereedTRUE
dc.description.sponsorshipDirección General de Investigación Científica y Técnica (España)
dc.description.sponsorshipConsejo Superior de Investigaciones Científicas (España) - Programa I3P
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/31429
dc.identifier.citationBeltrán, J. I., Gallego, S., Cerdá, J. et al. «Bond formation at the Ni/ZrO2 interface». Physical Review B, vol. 68, n.o 7, agosto de 2003, p. 075401. APS, https://doi.org/10.1103/PhysRevB.68.075401.
dc.identifier.doi10.1103/PhysRevB.68.075401
dc.identifier.issn1098-0121
dc.identifier.officialurlhttp://dx.doi.org/10.1103/PhysRevB.68.075401
dc.identifier.relatedurlhttp://journals.aps.org/
dc.identifier.urihttps://hdl.handle.net/20.500.14352/51516
dc.issue.number7
dc.journal.titlePhysical review B
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.relation.projectIDBFM2000/1330
dc.relation.projectIDMAT2001-1596
dc.relation.projectIDMAT2000-1354
dc.rights.accessRightsopen access
dc.subject.cdu537
dc.subject.keywordFirst-principles
dc.subject.keyword0001 surface
dc.subject.keywordAdhesion
dc.subject.keywordSystems
dc.subject.keywordOxide
dc.subject.keywordFilms.
dc.subject.ucmElectricidad
dc.subject.ucmElectrónica (Física)
dc.subject.ucmFísica del estado sólido
dc.subject.unesco2202.03 Electricidad
dc.subject.unesco2211 Física del Estado Sólido
dc.titleBond formation at the Ni/ZrO_(2) interfaceen
dc.typejournal article
dc.volume.number68
dspace.entity.typePublication
relation.isAuthorOfPublication4e2ad5cb-9ebe-40f4-8dcb-6d6f60066da5
relation.isAuthorOfPublication.latestForDiscovery4e2ad5cb-9ebe-40f4-8dcb-6d6f60066da5

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