Abstract
First-principles supercell calculations and the modern theory of polarization are used to compute the piezoelectric coefficients of (PZT) and (PMN-PT) alloys. A drastic enhancement by a factor of 2.7 is found for when going from PZT to PMN-PT. The huge value of in PMN-PT comes from the large response of the internal coordinates of Pb, Ti, Nb, and O atoms to a macroscopic strain. On the other hand, the Mg atoms contribute little to the piezoelectricity for dielectric and elastic reasons.
- Received 16 March 1999
DOI:https://doi.org/10.1103/PhysRevLett.83.1347
©1999 American Physical Society