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

Alemany i Cahner, Pere; Canadell, Enric; Pouget, Jean-Paul

Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/184466

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DC Field	Value	Language
dc.contributor.author	Alemany i Cahner, Pere	-
dc.contributor.author	Canadell, Enric, 1950-	-
dc.contributor.author	Pouget, Jean-Paul	-
dc.date.accessioned	2022-03-28T17:16:22Z	-
dc.date.available	2022-03-28T17:16:22Z	-
dc.date.issued	2016-02-22	-
dc.identifier.issn	0295-5075	-
dc.identifier.uri	http://hdl.handle.net/2445/184466	-
dc.description.abstract	A 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.extent	1 p.	-
dc.format.mimetype	application/pdf	-
dc.language.iso	eng	-
dc.publisher	Institute of Physics (IOP)	-
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1209/0295-5075/113/27006	-
dc.relation.ispartof	EPL, 2016, vol. 113, num. 2, p. 27006-1-27006-6	-
dc.relation.uri	https://doi.org/10.1209/0295-5075/113/27006	-
dc.rights	(c) Europhysics Letters Association (EPLA), 2016	-
dc.source	Articles publicats en revistes (Ciència dels Materials i Química Física)	-
dc.subject.classification	Estructura electrònica	-
dc.subject.classification	Teoria del funcional de densitat	-
dc.subject.classification	Conductors orgànics	-
dc.subject.other	Electronic structure	-
dc.subject.other	Density functionals	-
dc.subject.other	Organic conductors	-
dc.title	First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions	-
dc.type	info:eu-repo/semantics/article	-
dc.type	info:eu-repo/semantics/acceptedVersion	-
dc.identifier.idgrec	667371	-
dc.date.updated	2022-03-28T17:16:23Z	-
dc.rights.accessRights	info:eu-repo/semantics/openAccess	-
Appears in Collections:	Articles publicats en revistes (Ciència dels Materials i Química Física)

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