The electronic structure of hexagonal BaCoO3

C. Felser, K. Yamaura, R. J. Cava

Research output: Contribution to journalArticle

36 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)411-417
Number of pages7
JournalJournal of Solid State Chemistry
Volume146
Issue number2
DOIs
StatePublished - Sep 1999

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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