Dresden 2009 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 15: Correlated Electrons: Metal-Insulator Transition 2

TT 15.4: Talk

Tuesday, March 24, 2009, 10:15–10:30, HSZ 301

How frustrated is the charge transfer salt κ-(BEDT-TTF)₂Cu₂(CN)₃ at ambient and elevated pressures? A first principles investigation. — •Harald O. Jeschke, Hem C. Kandpal, and Roser Valenti — Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany

The charge transfer salt κ-(BEDT-TTF)₂Cu(CN)₃ has been intensely discussed as it possibly represents a realization of a 2D quantum spin liquid. We employ first principles calculations to shed light on the underlying Hamiltonian. We carefully prepare equilibrium structures at ambient and elevated pressure using constant pressure Car Parrinello ab initio molecular dynamics calculations on the basis of the projector augmented wave method. We determine the hopping parameters of the underlying Hubbard Hamiltonian using tight binding fits to the calculated band structures. We find that increasing pressure reduces the frustration of the model.