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.
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Cano-Cortés, L., Dolfen, A., Merino, J. et al. Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ. Eur. Phys. J. B 56, 173–176 (2007). https://doi.org/10.1140/epjb/e2007-00110-y
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DOI: https://doi.org/10.1140/epjb/e2007-00110-y