Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ

M. Sing, U. Schwingenschlögl, R. Claessen, P. Blaha, J. M. P. Carmelo, L. M. Martelo, P. D. Sacramento, M. Dressel, and C. S. Jacobsen
Phys. Rev. B 68, 125111 – Published 29 September 2003
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Abstract

We study the electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ by means of density-functional band theory, Hubbard model calculations, and angle-resolved photoelectron spectroscopy (ARPES). The experimental spectra reveal significant quantitative and qualitative discrepancies to band theory. We demonstrate that the dispersive behavior as well as the temperature dependence of the spectra can be consistently explained by the finite-energy physics of the one-dimensional Hubbard model at metallic doping. The model description can even be made quantitative, if one accounts for an enhanced hopping integral at the surface, most likely caused by a relaxation of the topmost molecular layer. Within this interpretation the ARPES data provide spectroscopic evidence for the existence of spin-charge separation on an energy scale of the conduction bandwidth. The failure of the one-dimensional Hubbard model for the low-energy spectral behavior is attributed to interchain coupling and the additional effect of electron-phonon interaction.

  • Received 11 April 2003

DOI:https://doi.org/10.1103/PhysRevB.68.125111

©2003 American Physical Society

Authors & Affiliations

M. Sing, U. Schwingenschlögl, and R. Claessen

  • Experimentalphysik II, Universität Augsburg, D-86135 Augsburg, Germany

P. Blaha

  • Institut für Physikalische und Theoretische Chemie, Technische Universität Wien, A-1060 Wien, Austria

J. M. P. Carmelo and L. M. Martelo*

  • GCEP - Center of Physics, University of Minho, Campus Gualtar, P-4710-057 Braga, Portugal

P. D. Sacramento

  • Departamento de Física and CFIF, Instituto Superior Técnico, P-1049-001 Lisboa, Portugal

M. Dressel

  • 1. Physikalisches Institut, Universität Stuttgart, D-70550 Stuttgart, Germany

C. S. Jacobsen

  • Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

  • *Permanent address: Departamento de Física, Faculdade de Engenharia, Universidade do Porto, P-4200-465 Porto, Portugal.

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Vol. 68, Iss. 12 — 15 September 2003

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