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

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RECERCAT Home > Universitat de Barcelona > Ciència dels Materials i Química Física > Articles publicats en revistes (Ciència dels Materials i Química Física) > View document

To access the full text documents, please follow this link: http://hdl.handle.net/2445/10818

dc.contributor	Universitat de Barcelona
dc.contributor.author	Rovira i Virgili, Carme
dc.contributor.author	Novoa Vide, Juan J.
dc.contributor.author	Mozos Liz, José Luis de los
dc.contributor.author	Ordejón, Pablo
dc.contributor.author	Canadell, Enric, 1950-
dc.date	2010-01-22T12:33:19Z
dc.date	2010-01-22T12:33:19Z
dc.date	2002
dc.identifier.citation	0163-1829
dc.identifier.citation	517098
dc.identifier.uri	http://hdl.handle.net/2445/10818
dc.format	4 p.
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	The American Physical Society
dc.relation	Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.65.081104
dc.relation	Physical Review B, 2002, vol. 65, núm. 8, p. 081104-1-081104-4
dc.relation	http://dx.doi.org/10.1103/PhysRevB.65.081104
dc.rights	(c) The American Physical Society, 2002
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	Estructura electrònica
dc.subject	Teoria del funcional de densitat
dc.subject	Semiconductors
dc.subject	Electronic structure
dc.subject	Density functional theory
dc.subject	Semiconductors
dc.title	First-principles study of the neutral molecular metal Ni(tmdt)2.
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion
dc.description.abstract	The 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.

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