K型电荷转移盐模型参数的修正：从头算研究
Revision of model parameters for kappa-type charge transfer salts: an ab initio study
摘要：
大量的实验和理论研究表明，在kappa-（BEDT-TTF）2X系列有机电荷转移（CT）盐中实现的各向异性三角形晶格产生了具有磁性、超导、Mott绝缘甚至自旋液相的复杂相图。通过广泛的密度泛函理论计算，我们通过确定基础哈伯德模型的跳跃参数，更新了多体理论和实验之间的联系。这导致我们修改了广泛使用的半经验参数的方向更少的挫折，更各向异性的三角形晶格。这些结果对系统描述的影响进行了讨论。
英文摘要：
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 (CT) salts yields a complex phase diagram with magnetic, superconducting, Mott insulating and even spin liquid phases. With extensive density functional theory (DFT) calculations we refresh the link between manybody 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.
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