Condensed Matter, abstract
cond-mat/9802209

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Thu, 19 Feb 1998 16:38:12 GMT   (160kb)

Ferroelectric effects in PZT

Authors: L. Bellaiche, J. Padilla, David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 9 pages with 3 postscript figures embedded. Uses aipproc and epsf macros. Also available at this http URL
Subj-class: Materials Science

First-principles calculations are performed to investigate alloying and ferroelectric effects in lead zirconate titanate (PZT) with high Ti composition. We find that the main effect of alloying in the paraelectric phase of PZT is the existence of two sets of B-O bonds, i.e., shorter Ti-O bonds vs. longer Zr-O bonds. On the other hand, ferroelectricity leads to the formation of very short covalent Ti-O bonds and to the formation of covalent chains of Pb-O bonds. The covalency in the ferroelectric phase is mainly induced by an enhancement of hybridization between Ti 3d and O 2p, and between Pb 6s and O 2p. These hybridizations induce a striking decrease of the effective charges when going from the paraelectric to the ferroelectric phase of PZT.

Paper: Source (160kb), PostScript, or Other formats