The electronic structure of hexagonal BaCoO[sub 3]
- Johannes Gutenberg-Univ., Mainz (Germany). Inst. fuer Anorganische Chemie und Analytische Chemie
- Princeton Materials Inst., NJ (United States). Dept. of Chemistry
TB-LMTO-ASA band structure calculations within the local spin density approximation have been performed to explain the magnetic and transport properties of BaCoO[sub 3]. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO[sub 3] shows no long-range magnetic ordering, however, and only poor conductivity. The magnetic energy is low and the compound shows glassy susceptibility behavior at low temperatures. From the band structure the authors find Mott-Hubbard localization to be unlikely, and instead propose Anderson localization as a possible origin of the observed behavior. Calculations on slightly distorted structures exclude the possibility of a Peierls distortion.
- OSTI ID:
- 6109092
- Journal Information:
- Journal of Solid State Chemistry, Vol. 146:2; ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
BAND THEORY
BARIUM OXIDES
COBALT OXIDES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
GROUND STATES
QUANTUM MECHANICS
THEORETICAL DATA
ALKALINE EARTH METAL COMPOUNDS
BARIUM COMPOUNDS
CHALCOGENIDES
COBALT COMPOUNDS
DATA
ENERGY LEVELS
INFORMATION
MECHANICS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies