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RESEARCH PRODUCT

The Electronic Structure of Hexagonal BaCoO3

Kazunari YamauraRobert J. CavaClaudia Felser

subject

Anderson localizationMagnetic energyCondensed matter physicsChemistryElectronic structureCondensed Matter PhysicsElectron localization functionElectronic Optical and Magnetic MaterialsInorganic ChemistryTight bindingMaterials ChemistryCeramics and CompositesCondensed Matter::Strongly Correlated ElectronsPhysical and Theoretical ChemistryElectronic band structureGround stateAnderson impurity model

description

Abstract TB–LMTO–ASA band structure calculations within the local spin density approximation have been performed to explain the magnetic and transport properties of BaCoO3. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO3 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 we 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.

yearjournalcountryeditionlanguage
1999-09-01Journal of Solid State Chemistry
https://doi.org/10.1006/jssc.1999.8382