Coulomb parameters and photoemission for the molecular metal TTF-TCNQ

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dc.creatorCano-Cortés, Laura
dc.creatorDolfen, Andreas
dc.creatorMerino, Jaime
dc.creatorBehler, Jörg
dc.creatorDelley, Bernard
dc.creatorReuter, Karsten
dc.creatorKoch, Erik
dc.date2006-09-18
dc.date.accessioned2026-07-07T08:01:02Z
dc.date.available2026-07-07T08:01:02Z
dc.descriptionWe employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we find significant longer-range Coulomb interactions along the molecular stacks, as well as inter-stack coupling. We show that the long-range Coulomb term of the extended Hubbard model leads to a broadening of the spectral density, likely resolving the problems with the interpretation of photoemission experiments using a simple Hubbard model only.
dc.description4 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0609416
dc.identifierhttp://arxiv.org/abs/cond-mat/0609416
dc.identifierEur. Phys. J. B 56 173-176 (2007)
dc.identifierdoi:10.1140/epjb/e2007-00110-y
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/128827
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleCoulomb parameters and photoemission for the molecular metal TTF-TCNQ
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