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Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations

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dc.contributor.authorGarcía-Fernández, P.cat
dc.contributor.authorSousa Romero, Carmencat
dc.contributor.authorAramburu, J. A.cat
dc.contributor.authorBarriuso, M. T.cat
dc.contributor.authorMoreno Sereno, Mauriciocat
dc.date.accessioned2010-01-22T13:12:45Z
dc.date.available2010-01-22T13:12:45Z
dc.date.issued2005cat
dc.description.abstractThe observation of coherent tunnelling in Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ was a crucial discovery in the realm of the Jahn-Teller (JT) effect. The main reasons favoring this dynamic behavior are now clarified through ab initio calculations on Cu2+ - and Ag2+ -doped cubic oxides. Small JT distortions and an unexpected low anharmonicity of the eg JT mode are behind energy barriers smaller than 25 cm-1 derived through CASPT2 calculations for Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ . The low anharmonicity is shown to come from a strong vibrational coupling of MO610- units (M=Cu,Ag) to the host lattice. The average distance between the d9 impurity and ligands is found to vary significantly on passing from MgO to SrO following to a good extent the lattice parameter.eng
dc.format.extent5 p.cat
dc.format.mimetypeapplication/pdfcat
dc.identifier.idgrec528090cat
dc.identifier.issn0163-1829cat
dc.identifier.urihttps://hdl.handle.net/2445/10824
dc.language.isoengeng
dc.publisherThe American Physical Societycat
dc.relation.isformatofReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.72.155107cat
dc.relation.ispartofPhysical Review B, 2005, vol. 72, núm. 15. p. 155107-1-155107-15cat
dc.relation.urihttp://dx.doi.org/10.1103/PhysRevB.72.155107
dc.rights(c) The American Physical Society, 2005cat
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationMaterialscat
dc.subject.classificationEstructura electrònicacat
dc.subject.otherMaterialseng
dc.subject.otherElectronic structureeng
dc.titleCoherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculationseng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersion

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