A self consistent atomic deformation model for total energy calculations: Application to ferroelectrics
An ab initio model for total energy calculations is introduced in which site localized charge densities are determined from the electronic structure of atoms (or ions) in a self consistent overlap potential. In the lowest order expression of the overlap potential the ions are spherical. In this simplest form, polarization can result either from ion displacements or from transfer of charge from one ion to another. Calculations for BaTiO, and KNbO, show charge transfer from the 0(2p) to the transition metal d states, beginning near the equilibrium volume and increasing with increasing volume. Results are obtained which indicate the transfer effect will be greatly enhanced for transition metal ions on a surface. © 1993, Taylor & Francis Group, LLC. All rights reserved.
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- Applied Physics
- 5104 Condensed matter physics
- 3402 Inorganic chemistry
- 0303 Macromolecular and Materials Chemistry
- 0204 Condensed Matter Physics
Citation
Published In
DOI
EISSN
ISSN
Publication Date
Volume
Issue
Start / End Page
Related Subject Headings
- Applied Physics
- 5104 Condensed matter physics
- 3402 Inorganic chemistry
- 0303 Macromolecular and Materials Chemistry
- 0204 Condensed Matter Physics