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Journal Article

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

MPS-Authors
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Behler,  Jörg
Theory, Fritz Haber Institute, Max Planck Society;

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Reuter,  Karsten
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Cano-Cortés, L., Dolfen, A., Merino, J., Behler, J., Delley, B., Reuter, K., et al. (2007). Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ. The European Physical Journal B, 56(3), 173-176. doi:10.1140/epjb/e2007-00110-y.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-0115-F
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.