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Section III: Advances in theory

Chemical bond in ferroelectric perovskites

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Pages 57-64 | Received 12 Jul 1999, Accepted 06 Sep 1999, Published online: 26 Oct 2011
 

Abstract

The chemical bond in ferroelectric ABO3 perovskites has been considered as a mixed ionic-covalent one. The effect of covalency on the structure has been analyzed using valence bond theory. A particular attention has been paid to the π bond formation and resulting distortion of the lattice. A role of two ferroelectricity-driving parameters, ionic effective charges and oxygen octahedron volume, has been underlined in the light of overlapping of the orbitals forming (d←p)π bond. The phase transitions, which may occur in perovskite crystals, have been discussed from the point of view of electron charge localization.

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