Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ

L. Cano-Cortés, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter and E. Koch ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2007, vol. 56, issue 3, 173-176

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 confirm the importance of the suspected longer-range Coulomb interactions along the molecular stacks, as well as inter-stack coupling. Contrary to past belief, these terms do not lead to the formation of a Wigner lattice, but simply broaden the spectral function. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Keywords: 71.10.Fd Lattice fermion models (Hubbard model, etc.), 71.15.-m Methods of electronic structure calculations, 71.10.Pm Fermions in reduced dimensions (anyons, composite fermions, Luttinger liquid, etc.), 79.60.Fr Polymers; organic compounds, (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1140/epjb/e2007-00110-y

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