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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.
