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Finite-Electric Field Study of Pressure Effects on Polarization Rotation in PbTiO3

Published online by Cambridge University Press:  31 January 2011

Panchapakesan Ganesh  and
Ronald Cohen
Panchapakesan Ganesh
Affiliation:
pganesh@ciw.edu, Carnegie Institution of Washington, Geophysical Lab., Washington, District of Columbia, United States
Ronald Cohen
Affiliation:
rcohen@ciw.edu
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Abstract

We perform first-principles finite-electric field simulations of PbTiO3 both at zero and high pressures to investigate the effect of pressure on polarization rotation. We find that whereas a large electric field is required at zero pressure to induce a phase transition from the tetragonal (P4mm) phase to the rhombohedral (R3m) phase, at 8GPa a relatively small electric field is required indicating the greater ease of polarization rotation at high pressure. Pressure reduces the relative well depth between the two phases leading to a softer free-energy surface. This explains the increased electro-mechanical coupling obtained in PbTiO3 with pressure.

Keywords

ferroelectricpiezoelectricferroelectricity
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1199: Symposium F –Multiferroic and Ferroelectric Materials , 2009 , 1199-F11-06
Copyright
Copyright © Materials Research Society 2010

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