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Possible Coexistence of Rotational and Ferroelectric Lattice Distortions in Rhombohedral PZT by Fornari, M.; Singh, D. J. is a scholarly article available to read on EtoBox.

What is Possible Coexistence of Rotational and Ferroelectric Lattice Distortions in Rhombohedral PZT about?

The competitions between ferroelectric and rotational instabilities in rhombohedral PZT near x = 0.5 are investigated using first principles density functional supercell calculations. As expected, we find a strong ferroelectric instability. However, we also find a substantial R-point rotational instability, close to but not as deep as the ferroelectric one. This is similar to the situation in pure PbZrO_3. These two instabilities are both strongly pressure dependent, but in opposite directions so that lattice compression of less than 1% is sufficient to change their ordering. Because of this, local stress fields due to B-site cation disorder may lead to coexistence of both types of instability are likely present in the alloy near the morphotropic phase boundary.

Author

Fornari, M.; Singh, D. J.

Published

2000

Language

EN