Coulomb parameters and photoemission for the molecular metal TTF-TCNQ

Abstract

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

References in corpus (2)

• Wigner crystallization in Na(3)Cu(2)O(4) and Na(8)Cu(5)O(10) chain compounds
• Anomalous temperature dependence of the single-particle spectrum in the organic conductor TTF-TCNQ

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