Band electronic structure of the purple potassium molybdenum bronze K/sub 0. 9/Mo/sub 6/O/sub 17/
The electronic properties of potassium molybdenum purple bronze K/sub 0.9/Mo/sub 6/O/sub 17/ were examined by performing tight-binding band calculations on a single Mo/sub 6/O/sub 17/ layer. The authors calculations show the presence of three partially filled d-block bands, which are essentially derived from the t/sub 2g/ orbitals of the MoO/sub 6/ octahedra belonging to the innermost two sublayers of Mo/sub 6/O/sub 17/. The Fermi surfaces of the three partially filled bands are all closed, and thus K/sub 0.9/Mo/sub 6/O/sub 17/ is a two-dimensional metal. The charge density wave of K/sub 0.9/Mo/sub 6/O/sub 17/, which sets in at 120 K, is caused by the nesting of one of the three Fermi surfaces, and the remaining two provide electron and the hole carriers below 120 K. The t/sub 2g/-block bands of the innermost two sublayers of Mo/sub 6/O/sub 17/ were examined by analyzing the band orbitals at a few high-symmetry wave vector points. The dispersion characteristics of those bands are determined by whether or not the orbitals of bridging oxygen atoms can mix with the molybdenum t/sub 2g/ orbitals.
- Research Organization:
- North Carolina State Univ., Raleigh
- DOE Contract Number:
- FG05-86ER45259
- OSTI ID:
- 5680888
- Journal Information:
- J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 109:21; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALKALI METAL COMPOUNDS
BAND THEORY
CHALCOGENIDES
CRYSTAL STRUCTURE
DATA
DISPERSIONS
ELECTRONIC STRUCTURE
ENERGY LEVELS
FERMI LEVEL
INFORMATION
MATHEMATICAL MODELS
MIXTURES
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
POTASSIUM COMPOUNDS
POTASSIUM OXIDES
REFRACTORY METAL COMPOUNDS
SOLID SOLUTIONS
SOLUTIONS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS