1. Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ
- Author
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Jörg Behler, Karsten Reuter, Laura Cano-Cortés, Bernard Delley, Jaime Merino, Andreas Dolfen, Erik Koch, and UAM. Departamento de Física Teórica de la Materia Condensada
- Subjects
Coupling ,Physics ,Hubbard model ,Condensed matter physics ,Intermolecular force ,Spectral density ,Física ,Condensed Matter Physics ,Electronic, Optical and Magnetic Materials ,Interpretation (model theory) ,Metal ,Crystal ,visual_art ,visual_art.visual_art_medium ,Coulomb ,Condensed Matter::Strongly Correlated Electrons - Abstract
Título del postprint: Coulomb parameters and photoemission for the molecular metal TTF-TCNQ, 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 find significant longer-range Coulomb interactions along the molecular stacks, as well as inter-stack coupling. We show that the long-range Coulomb term of the extended Hubbard model leads to a broadening of the spectral density, likely resolving the problems with the interpretation of photoemission experiments using a simple Hubbard model only, J.M. is grateful to the Ramón y Cajal program of Ministerio de Ciencia y Tecnología, Spain for financial support through contract CTQ2005-09385. The Lanczos runs were performed on the Jülich BlueGene/L under grant JIFF22
- Published
- 2007
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