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

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

2003-04-11

arxiv.org/abs/cond-mat/0304283v1

Physics

Condensed Matter

Strongly Correlated Electrons

18 pages, 9 figures

Scientific paper

10.1103/PhysRevB.68.125111

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 band width. The failure of the one-dimensional Hubbard model for the {\it low-energy} spectral behavior is attributed to interchain coupling and the additional effect of electron-phonon interaction.

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