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Role of covalent bonding in the polarization of perovskite oxides: The case ofKNbO3
- Source :
- Physical Review B. 50:8911-8914
- Publication Year :
- 1994
- Publisher :
- American Physical Society (APS), 1994.
-
Abstract
- In ferroelectric perovskites, the strong spontaneous polarization is due to giant values of the Born effective charges, which are much larger than predicted on the basis of the nominal ionicity: we investigate the physical origin of such charges, which by definition measure the current traversing the sample during polarization reversal. Our first-principles calculations for ${\mathrm{KNbO}}_{3}$ identify unambiguously the dominant mechanism with the presence of covalent bonding. The giant charges are reduced to their nominal values in a computational experiment performed on a fake material, where covalence has been artificially suppressed.
Details
- ISSN :
- 10953795 and 01631829
- Volume :
- 50
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi...........d4571ae2d3e62f4c1eb578fd58817877