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- W2904170369 abstract "In this combined set of three papers, we present the results of a study by density functional (LDA) band theory (NMTO) and angle-resolved photoemission spectroscopy (ARPES) of lithium purple bronze (LiMo$_{6}$O$_{17}$). This material is particularly notable for its unusually robust quasi-one-dimensional (quasi-1D) behavior, extending downward in temperature to a superconducting transition at $approx$ 1.9K. The band structure, in a large energy window around the Fermi energy, is basically 2D and formed by three Mo t$_{2g}$-like extended Wannier orbitals (WOs), each one giving rise to a 1D band running at a 120$^circ$ angle to the two others. A structural 'dimerization' from c/2 to c gaps the xz and yz bands while leaving the xy bands metallic in the gap but resonantly coupled to the gap edges and, hence, to the two other directions. The resulting complex shape of the quasi-1D Fermi surface (FS), verified by our ARPES, thus depends strongly on the Fermi energy position in the gap, implying a great sensitivity to Li stoichiometry of properties dependent on the FS, such as FS nesting or superconductivity. The theory is verified in detail by the recognition and application of an ARPES selection rule that enables, for the first time, the separation in ARPES spectra of the two barely split xy bands and the observation of their complex split FS. The strong resonances prevent either a two-band tight-binding (TB) model or a related real-space ladder picture from giving a valid description of the low-energy electronic structure. Down to a temperature of 6 K we find no evidence for a theoretically expected downward renormalization of perpendicular single particle hopping due to Luttinger liquid fluctuations in the quasi-1D chains." @default.
- W2904170369 created "2018-12-22" @default.
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- W2904170369 date "2018-12-08" @default.
- W2904170369 modified "2023-09-27" @default.
- W2904170369 title "Wannier-Orbital theory and ARPES for the quasi-1D conductor LiMo$_{6}$O$_{17}$" @default.
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- W2904170369 doi "https://doi.org/10.48550/arxiv.1812.03388" @default.
- W2904170369 hasPublicationYear "2018" @default.
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