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Effective Hamiltonian for the electronic properties of the quasi-one-dimensional material Li0.9Mo6O17

机译:准一维材料Li0.9Mo6O17的电子性质的有效哈密顿量

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摘要

The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a superconducting phase which may involve spin triplet Cooper pairs. Using the Slater-Koster approach and comparison with published band-structure calculations we present the simplest possible tight-binding model for the electronic band structure near the Fermi energy. This describes a set of ladders with weak (and frustrated) interladder hopping. In the corresponding lattice model the system is actually close to one-quarter filling (i.e., one electron per pair of sites) rather than half-filling, as has often been claimed. We consider the simplest possible effective Hamiltonian that may capture the subtle competition between unconventional superconducting, charge ordered, and non-Fermi liquid metal phases. We argue that this is an extended Hubbard model with long-range Coulomb interactions. Estimates of the relevant values of the parameters in the Hamiltonian are given. Nuclear magnetic resonance relaxation rate experiments should be performed to clarify the role of charge fluctuations in Li0.9Mo6O17 associated with the proximity to a Coulomb driven charge ordering transition.
机译:标题材料具有准一维电子结构,并且引起人们极大的兴趣,因为它具有金属相,其性质不同于简单的费米液体,难以理解的“绝缘”相以及可能涉及自旋三重态库珀的超导相。对。使用Slater-Koster方法并与已发表的能带结构计算进行比较,我们为费米能量附近的电子能带结构提供了最简单的紧密绑定模型。这描述了一组具有弱(且受挫)的层间跳变的梯子。在相应的晶格模型中,该系统实际上接近四分之一的填充(即每对位点一个电子),而不是通常要求的一半填充。我们认为最简单的有效哈密顿量可以捕获非常规超导,电荷有序和非费米液态金属相之间的微妙竞争。我们认为这是具有远程库仑相互作用的扩展哈伯德模型。给出了哈密顿量中参数的相关值的估计。应该进行核磁共振弛豫速率实验,以阐明Li0.9Mo6O17中电荷波动与库仑驱动的电荷有序跃迁相关的作用。

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