Berlin 2012 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 28: Correlated Electrons: Low-dimensional Systems - Materials 2
TT 28.6: Talk
Wednesday, March 28, 2012, 16:15–16:30, H 0104
Combined DFT and many-body studies of charge transfer salts — •Kateryna Foyevtsova, Johannes Ferber, Harald O. Jeschke, and Roser Valentí — Institut für Theoretische Physik, Goethe-Universität Frankfurt, Frankfurt am Main, Germany
Charge transfer salts are a class of strongly correlated low-dimensional organic materials which have recently gained revived attention. The appealing properties of these materials are a highly controlled quality of grown samples and a rich phase diagram where phase transitions are driven by variation of temperature and pressure (physical or chemical). We study the effects of strong electronic correlations in some representative charge transfer salts in the framework of the density functional theory combined with many-body methods. In particular, we perfom a comparative analysis for the isostructural compounds κ-(BEDT-TTF)2Cu[N(CN)2]Br, an unconventional superconductor with Tc∼15 K, and κ-(BEDT-TTF)2Cu[N(CN)2]Cl, an antiferromagnetic Mott insulator, in a range of temperatures and interaction strengths.