Simulation of the OH- group location in the cubic phase of BaTiO3 crystals
Abstract
An investigation of the isolated OH- group location in the nonpolar phase of barium titanate crystals and an analysis of lattice local strains have been performed using computer simulation. It is shown that the presence of the OH- group leads to the formation of a polarized cluster with a rather high electric dipole moment.
- Publication:
-
Crystallography Reports
- Pub Date:
- March 2012
- DOI:
- 10.1134/S1063774512020253
- Bibcode:
- 2012CryRp..57..264Y