The electronic structure of hexagonal BaCoO3

TB-LMTO-ASA band structure calculations Within the local spin density appro ximation have been performed to explain the magnetic and transport properti es of BaCoO3. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO3 shows no long-range magnetic ordering, ho wever, and only poor conductivity. The magnetic energy is low and the compo und shows glassy susceptibility behavior at lom temperatures, From the band structure we find Mott-Hubbard localization to be unlikely, and instead pr opose 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.