First-principles study of the neutral molecular metal Ni(tmdt)2.

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dc.contributor.authorRovira i Virgili, Carmecat
dc.contributor.authorNovoa Vide, Juan J.cat
dc.contributor.authorMozos Liz, José Luis de loscat
dc.contributor.authorOrdejón, Pablocat
dc.contributor.authorCanadell, Enric, 1950-cat
dc.date.accessioned2010-01-22T12:33:19Z
dc.date.available2010-01-22T12:33:19Z
dc.date.issued2002cat
dc.description.abstractThe electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of molecular conductors of this type. The origin of the band overlap leading to the metallic character and the associated Fermi surfaces has been studied.eng
dc.format.extent4 p.cat
dc.format.mimetypeapplication/pdfeng
dc.identifier.idgrec517098cat
dc.identifier.issn0163-1829cat
dc.identifier.urihttps://hdl.handle.net/2445/10818
dc.language.isoengeng
dc.publisherThe American Physical Societyeng
dc.relation.isformatofReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.65.081104cat
dc.relation.ispartofPhysical Review B, 2002, vol. 65, núm. 8, p. 081104-1-081104-4eng
dc.relation.urihttp://dx.doi.org/10.1103/PhysRevB.65.081104
dc.rights(c) The American Physical Society, 2002eng
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationEstructura electrònicacat
dc.subject.classificationTeoria del funcional de densitatcat
dc.subject.classificationSemiconductorscat
dc.subject.otherElectronic structureeng
dc.subject.otherDensity functional theoryeng
dc.subject.otherSemiconductorseng
dc.titleFirst-principles study of the neutral molecular metal Ni(tmdt)2.eng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersion

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