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Title: The electronic structure of hexagonal BaCoO{sub 3}

Abstract

TB-LMTO-ASA band structure calculations within the local spin density approximation have been performed to explain the magnetic and transport properties of BaCoO{sub 3}. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO{sub 3} 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 the authors 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.

Authors:
 [1]; ;  [2]
  1. Johannes Gutenberg-Univ., Mainz (Germany). Inst. fuer Anorganische Chemie und Analytische Chemie
  2. Princeton Materials Inst., NJ (United States). Dept. of Chemistry
Publication Date:
OSTI Identifier:
696674
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 146; Journal Issue: 2; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; BARIUM OXIDES; COBALT OXIDES; BAND THEORY; GROUND STATES; QUANTUM MECHANICS; THEORETICAL DATA

Citation Formats

Felser, C., Yamaura, K., and Cava, R.J. The electronic structure of hexagonal BaCoO{sub 3}. United States: N. p., 1999. Web. doi:10.1006/jssc.1999.8382.
Felser, C., Yamaura, K., & Cava, R.J. The electronic structure of hexagonal BaCoO{sub 3}. United States. doi:10.1006/jssc.1999.8382.
Felser, C., Yamaura, K., and Cava, R.J. Wed . "The electronic structure of hexagonal BaCoO{sub 3}". United States. doi:10.1006/jssc.1999.8382.
@article{osti_696674,
title = {The electronic structure of hexagonal BaCoO{sub 3}},
author = {Felser, C. and Yamaura, K. and Cava, R.J.},
abstractNote = {TB-LMTO-ASA band structure calculations within the local spin density approximation have been performed to explain the magnetic and transport properties of BaCoO{sub 3}. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO{sub 3} 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 the authors 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.},
doi = {10.1006/jssc.1999.8382},
journal = {Journal of Solid State Chemistry},
number = 2,
volume = 146,
place = {United States},
year = {1999},
month = {9}
}