Revision of Model Parameters forκ-Type Charge Transfer Salts: AnAb InitioStudy

Abstract

Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the $\kappa \mathrm{\text{−}}(\mathrm{BEDT}\mathrm{\text{−}}\mathrm{TTF}{)}_{2}X$ 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.