The European Physical Journal B

, Volume 56, Issue 3, pp 173–176 | Cite as

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
  • E. Koch
Rapid Note

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.

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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Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  • L. Cano-Cortés
    • 1
  • A. Dolfen
    • 2
  • J. Merino
    • 1
  • J. Behler
    • 3
  • B. Delley
    • 4
  • K. Reuter
    • 3
  • E. Koch
    • 2
  1. 1.Departamento de Física Teórica de la Materia CondensadaUniversidad Autónoma de MadridMadridSpain
  2. 2.Institut für FestkörperforschungJülichGermany
  3. 3.Fritz-Haber-Institut der Max-Planck-GesellschaftBerlinGermany
  4. 4.Paul-Scherrer-InstitutVilligen PSISwitzerland

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