First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions

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dc.contributor.authorAlemany i Cahner, Pere
dc.contributor.authorCanadell, Enric, 1950-
dc.contributor.authorPouget, Jean-Paul
dc.date.accessioned2022-03-28T17:16:22Z
dc.date.available2022-03-28T17:16:22Z
dc.date.issued2016-02-22
dc.date.updated2022-03-28T17:16:23Z
dc.description.abstractA first-principles DFT study of the electronic structure of the two-chain molecular conductor NMP-TCNQ is reported. It is shown that the charge transfer occurring in this salt is not 1 but 2/3, finally settling the debate concerning the real charge transfer in this molecular metal. These calculations also lead to a simple rationalization of the three different regimes of 2kF and 4kF CDW instabilities occurring in the solid solutions (NMP)x(Phen)1−xTCNQ.
dc.format.extent1 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec667371
dc.identifier.issn0295-5075
dc.identifier.urihttps://hdl.handle.net/2445/184466
dc.language.isoeng
dc.publisherInstitute of Physics (IOP)
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1209/0295-5075/113/27006
dc.relation.ispartofEPL, 2016, vol. 113, num. 2, p. 27006-1-27006-6
dc.relation.urihttps://doi.org/10.1209/0295-5075/113/27006
dc.rights(c) Europhysics Letters Association (EPLA), 2016
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationEstructura electrònica
dc.subject.classificationTeoria del funcional de densitat
dc.subject.classificationConductors orgànics
dc.subject.otherElectronic structure
dc.subject.otherDensity functionals
dc.subject.otherOrganic conductors
dc.titleFirst-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/acceptedVersion

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