Geometry optimization and electronic structure of BaCoO3

摘要

Geometry optimization and electronic band structure calculations were performed on pseudo-perovskite BaCoO3. A drastic change in electronic structure is obtained by varying the geometry (changing the superexchange angle Co-O-Co and Co-O distances). Calculations show the key importance of the conditions of anion-cation interactions in electrical conduction properties of the material. (C) 2003 Elsevier Ltd. All rights reserved. References: 19