Revision of model parameters for kappa-type charge transfer salts: an ab initio study.
Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the kappa-(BEDT-TTF)2X family of organic charge transfer salts yields a complex phase diagram with magnetic, superconducting, Mott insulating, and even spin liquid phases. With extensive density functional theory calculations we refresh the link between many body theory and experiment by determining hopping parameters of the underlying Hubbard model. This leads us to revise the widely used semiempirical parameters in the direction of less frustrated, more anisotropic triangular lattices. The implications of these results on the systems' description are discussed.
Institut für Theoretische Physik, Goethe-Universität Frankfurt, 60438 Frankfurt am Main, Germany.
Hem C
HC
Kandpal
Ingo
I
Opahle
Yu-Zhong
YZ
Zhang
Harald O
HO
Jeschke
Roser
R
Valentí