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

Abstract

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) inter-ladder 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. NMR 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.

15 pages, 7 figures, submitted to PRB

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• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Haldane insulator protected by reflection symmetry in the doped Hubbard model on the three-legged ladder
• Extreme thermopower anisotropy and interchain transport in the quasi-one-dimensional metal Li(0.9)Mo(6)O(17)
• Charge Density Waves and the Hidden Nesting of Purple Bronze K${}_{0.9}$Mo${}_6$O${}_{17}$
• Spin-triplet superconductivity in a weak-coupling Hubbard model for the quasi-one-dimensional compound Li${}_{0.9}$Mo${}_6$O${}_{17}$
• Stoichiometry, structure, and transport in the quasi-one-dimensional metal, Li(0.9)Mo(6)O(17)
• Triplet superconductivity in a model of Li${}_{0.9}$Mo${}_6$O${}_{17}$
• Multi-orbital physics in lithium-molybdenum purple-bronze: going beyond paradigm
• Spin-orbit coupling and odd-parity superconductivity in the quasi-one-dimensional compound Li${}_{0.9}$Mo${}_6$O${}_{17}$
• Charge fluctuations in the unconventional metallic state of Li0.9Mo6O17
• Wannier-Orbital theory and ARPES for the quasi-1D conductor LiMo${}_6$O${}_{17}$
• Calculated effects of disorder on the Mo core levels in purple bronze Li${}_2$Mo${}_{12}$O${}_{34}$