Leung, K.
, Cockayne, E.
and Wright, A.
(2002),
Effective Hamiltonian Study of PZT 95/5, Physical Review B (Condensed Matter and Materials Physics)
(Accessed October 8, 2024)
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Effective Hamiltonian Study of PZT 95/5
Published
Author(s)
K Leung, , 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
Pub Type
Journals
Keywords
ab initio phase diagrams, effective Hamiltonians, ferroelectric transitions, lead zirconate titanate, PZT
Citation
Issues
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Created January 20, 2002, Updated October 12, 2021