Dresden 2009 – wissenschaftliches Programm
TT 15.4: Vortrag
Dienstag, 24. März 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.