Effects of thermal- and spin- fluctuations on the band structure of purple bronze Li${}_2$Mo${}_{12}$O${}_{34}$

Abstract

The band structures of ordered and thermally disordered Li${}_2$Mo${}_{12}$O${}_{34}$ are calculated by use of ab-initio DFT-LMTO method. The unusual, very 1-dimensional band dispersion obtained in previous band calculations is confirmed for the ordered structure, and the overall band structure agrees reasonably with existing photoemission data. Dispersion and bandstructure perpendicular to the main dispersive direction is obtained. A temperature dependent band broadening is calculated from configurations with thermal disorder of the atomic positions within the unit cell. This leads a band broadening of the two bands at the Fermi energy which can become comparable to their energy separation. The bands are particularly sensitive to in-plane movements of Mo sites far from the Li-sites, where the density-of-states is highest. The latter fact makes the effect of Li vacancies on the two bands relatively small. Spin-polarized band results for the ordered structure show a surprisingly large exchange enhancement on the high DOS Mo sites. Consequences for spin fluctuations associated with a cell doubling along the conducting direction are discussed.

References in corpus (7)

• Effect of the quantistic zero-point atomic motion on the opto-electronic properties of diamond and trans-polyacetylene
• New Luttinger liquid physics from photoemission on Li${}_{0.9}$Mo${}_6$O${}_{17}$
• Metallic State in Cubic FeGe beyond its Quantum Phase Transition
• Directional field-induced metallization of quasi-one-dimensional Li${}_{0.9}$Mo${}_6$O${}_{17}$
• Effects of spin-phonon interaction on the properties of in high-T${}_C$ superconductors
• Renormalization of f-levels away from the Fermi energy in electron excitation spectroscopies: Density functional results of Nd${}_{2-x}$Ce${}_x$CuO${}_4$
• Spin-phonon coupling, q-dependence of spin excitations and high-T${}_C$ superconductivity from band models

Cited by in corpus (17)

• Breakdown of the Migdal approximation at Lifshitz transitions with giant zero-point motion in H3S superconductor
• Luttinger liquid theory of purple bronze $L{i}_{0.9}M{o}_6{O}_{17}$ in the charge regime
• Photoemission Spectroscopy and the Unusually Robust One Dimensional Physics of Lithium Purple Bronze
• The role of thermal disorder for magnetism and the $\alpha -\gamma$ transition in Cerium; Results from density-functional theory
• Effective Hamiltonian for the electronic properties of the quasi-one-dimensional material Li0.9Mo6O17
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Extreme thermopower anisotropy and interchain transport in the quasi-one-dimensional metal Li(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${}_{17}$
• Room temperature superconductivity dome at a Fano resonance in superlattices of wires
• Stoichiometry, structure, and transport in the quasi-one-dimensional metal, Li(0.9)Mo(6)O(17)
• Electronic structure and properties of superconducting materials with simple Fermi surfaces
• Triplet superconductivity in a model of Li${}_{0.9}$Mo${}_6$O${}_{17}$
• Multi-orbital physics in lithium-molybdenum purple-bronze: going beyond paradigm
• The behavior of f-levels in HCP and BCC rare-earth elements in the ground state and in XPS and BIS spectroscopy from density-functional theory
• Wannier-Orbital theory and ARPES for the quasi-1D conductor LiMo${}_6$O${}_{17}$
• Electronic structure, doping, order and disorder in cuprate superconductors
• Calculated effects of disorder on the Mo core levels in purple bronze Li${}_2$Mo${}_{12}$O${}_{34}$