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- Title
Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ.
- Authors
Cano-Cortés, L.; Dolfen, A.; Merino, J.; Behler, J.; Delley, B.; Reuter, K.; Koch, E.
- 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.
- Subjects
DENSITY functionals; HUBBARD model; CRYSTALS; COULOMB functions; ORGANIC conductors
- Publication
European Physical Journal B: Condensed Matter, 2007, Vol 56, Issue 3, p173
- ISSN
1434-6028
- Publication type
Article
- DOI
10.1140/epjb/e2007-00110-y