Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Effective Hamiltonian Study of PZT 95/5

Published

Author(s)

K Leung, Eric J. Cockayne, A F. Wright

Abstract

An effective Hamiltonian is constructed for PbZr0.95Ti0.05O3. It is parameterized using ab initio results computed in the virtual crystal approximation. The phase diagram depends sensitively on the energetic competition between the stable orthorhombic antiferroelectricand the metastable low temperature rhombohedral ferroelectric structures at zero Kelvin. By fitting chiefly to the ab initio structures and by incorporating a temperature dependent lattice expansion term, we obtain a ferroelectric phase intervening between the low temperature antiferroelectric ground state and the high temperature paraelectric phase,in qualitative agreement with experiments. We also discuss the temperature-dependent disordering of the oxygen octahedral tilts responsible for the experimentally observed space group in the ferroelectric phase.
Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
65

Keywords

ab initio phase diagrams, effective Hamiltonians, ferroelectric transitions, lead zirconate titanate, PZT

Citation

Leung, K. , Cockayne, E. and Wright, A. (2002), Effective Hamiltonian Study of PZT 95/5, Physical Review B (Condensed Matter and Materials Physics) (Accessed June 23, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created January 20, 2002, Updated October 12, 2021