Origin of ferroelectricity in perovskite oxides
Abstract
The results of electronic structure calculations on the ferroelectric perovskites BaTiO3 and PbTiO3 are reported. It is demonstrated that hybridization between the titanium 3d states and the oxygen 2p states is essential for ferroelectricity. The ferroelectric phase behavior of the two materials differs in that in PbTiO3 the lead and oxygen states hybridize, leading to a large strain that stabilizes the tetragonal phase, whereas in BaTiO3 the interaction between barium and oxygen is completely ionic, favoring a rhombohedral structure.
- Publication:
-
Nature
- Pub Date:
- July 1992
- DOI:
- 10.1038/358136a0
- Bibcode:
- 1992Natur.358..136C
- Keywords:
-
- Ferroelectricity;
- Mixed Oxides;
- Perovskites;
- Atomic Structure;
- Barium Titanates;
- Coulomb Potential;
- Crystal Structure;
- Lead Titanates;
- Solid-State Physics