Band electronic structure of the lithium molybdenum purple bronze Li/sub 0. 9/Mo/sub 6/O/sub 17/
Journal Article
·
· J. Am. Chem. Soc.; (United States)
The electronic structure of Li/sub 0.9/Mo/sub 6/O/sub 17/ was examined by performing tight-binding band calculations, and the calculated band electronic structure was analyzed in terms of orbital interactions analysis. Li/sub 0.9/Mo/sub 6/O/sub 17/ is three-dimensional in crystal structure but pseudo-one-dimensional (1D) in electrical properties, because the partially filled d-block bands of Li/sub 0.9/Mo/sub 6/O/sub 17/ originate primarily from the Mo/sub 4/O/sub 18/ chains embedded in the Mo/sub 4/O/sub 15/ octahedral layers. Of the four filled d-block bands of Li/sub 0.9/Mo/sub 6/O/sub 17/, two partially filled bands are dispersive along the Mo/sub 4/O/sub 18/ direction. Each of these two bands provides an identical 1D Fermi surface nested by the vector q approx./= (0, 0.45b*, 0). Therefore, it is likely that Li/sub 0.9/Mo/sub 6/O/sub 17/ is susceptible to either a charge or spin density wave formation associated with the nesting vector. The resistivity upturn at 25 K and the superconductivity at approx. 1.9 K in Li/sub 0.9/Mo/sub 6/O/sub 17/ were discussed on the basis of the calculated Fermi surface.
- Research Organization:
- North Carolina State Univ., Raleigh
- DOE Contract Number:
- FG05-86ER45259
- OSTI ID:
- 5649895
- Journal Information:
- J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 110:2; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALI METAL COMPOUNDS
CHALCOGENIDES
CRYSTAL STRUCTURE
DATA
DISPERSION RELATIONS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
INFORMATION
LITHIUM COMPOUNDS
LITHIUM OXIDES
MATHEMATICAL MODELS
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
REFRACTORY METAL COMPOUNDS
SUPERCONDUCTIVITY
SUPERCONDUCTORS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALI METAL COMPOUNDS
CHALCOGENIDES
CRYSTAL STRUCTURE
DATA
DISPERSION RELATIONS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
INFORMATION
LITHIUM COMPOUNDS
LITHIUM OXIDES
MATHEMATICAL MODELS
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
REFRACTORY METAL COMPOUNDS
SUPERCONDUCTIVITY
SUPERCONDUCTORS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS