Revision of Model Parameters for κ-Type Charge Transfer Salts: An Ab Initio Study
Revision of Model Parameters for κ-Type Charge Transfer Salts: An Ab Initio Study
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DOI：
10.1103/physrevlett.103.067004
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发表时间：
2009-08-07
影响因子：
8.6
通讯作者：
Valenti, Roser
中科院分区：
文献类型：
--
作者：
Kandpal, Hem C.;Opahle, Ingo;Valenti, Roser
大量的实验和理论研究表明，在Kappa-(BEDT-TTf)(2)X系列有机电荷转移盐中实现的各向异性三角晶格产生了具有磁性、超导、Mott绝缘甚至自旋液体相的复杂相图。通过广泛的密度泛函理论计算，我们通过确定基本Hubbard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，朝着受挫较少、各向异性更强的三角晶格的方向发展。讨论了这些结果对系统描述的影响。
Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the kappa-(BEDT-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.