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Lattice Instabilities, Anharmonicity and Phase Transitions in PbTiO3 and PbZrO3

Published online by Cambridge University Press:  10 February 2011

K. M. Rabe  and
U. V. Waghmare
K. M. Rabe
Affiliation:
Department of Applied Physics, Yale University, New Haven, CT 06520
U. V. Waghmare
Affiliation:
Department of Applied Physics, Yale University, New Haven, CT 06520
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Abstract

Most perovskite structure oxides exhibit structural phase transitions from a hightemperature cubic phase to a distorted low-temperature phase which can be described by the freezing-in of one or more phonon modes of the cubic structure [1]. The first-order cubic-tetragonal ferroelectric transition in PbTiO3 at Tc = 763 K involves the freezing-in of a single F15 polar mode. In PbZrO3 , the structure of the antiferroelectric low-temperature orthorhombic phase is far more complicated, with forty atoms per unit cell and the freezing-in of R25 and Σ3 modes, perhaps accompanied by other modes as well [2][3].

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 305
Copyright
Copyright © Materials Research Society 1996

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