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