The Electronic Structure of Hexagonal BaCoO3

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

doi:10.1006/jssc.1999.8382

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The Electronic Structure of Hexagonal BaCoO₃

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Felser, C., Yamaura, K., & Cava, R. (1999). The Electronic Structure of Hexagonal BaCoO₃. Journal of Solid State Chemistry, 146(2), 411-417. doi:10.1006/jssc.1999.8382.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0018-54D8-5

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 lom 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.(C) 1999 Academic Press.