Coulomb parameters and photoemission for the molecular metal TTF-TCNQ

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We 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.
4 pages, 2 figures

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Strongly Correlated Electrons, Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/128827

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0609416
 http://arxiv.org/abs/cond-mat/0609416
 Eur. Phys. J. B 56 173-176 (2007)
 doi:10.1140/epjb/e2007-00110-y

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arXiv