Berlin 2012 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 28: Correlated Electrons: Low-dimensional Systems - Materials 2

TT 28.7: Talk

Wednesday, March 28, 2012, 16:30–16:45, H 0104

An ab initio Comparison of the Properties of Fabre-Bechgaard Charge Transfer Salts — •Anthony Jacko, Harald O. Jeschke, and Roser Valentí — Institut für Theoretische Physik, Universität Frankfurt, 60438 Frankfurt, Germany

The Fabre-Bechgaard family of charge transfer salts have a rich phase diagram as a function of both physical and chemical pressure, due to strong electronic correlations and frustration [1]. We investigate the structural and electronic properties of several members of this family with density functional theory (DFT) calculations. By understanding the similarities and differences between these salts at the level of DFT, we can gain an understanding of how the choice of anion influences the effects of strong correlations and frustration on the properties of these systems, leading to the many interesting phases observed.
J. Moser, M. Gabay, P. Auban-Senzier, D. Jérome, K. Bechgaard, and J.M. Fabre. Euro. Phys. J. B, 1:39-46, 1998.