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Configuration dependence of physical properties of a ferroelectric solid solution

Eric Cockayne·Karin M. Rabe
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Abstract

In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies, dielectric constants epsilon_infinity, mode effective charges of local polar distortions, and the zero temperature piezoelectric behavior of several ordered Pb_3GeTe_4 supercells. Cluster expansions of these properties show the importance of second-neighbor effects, which can be related to symmetry-preserving relaxation and its effect on the symmetry breaking polar instabilities.

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Eric Cockayne, Karin M. Rabe. 1998-04-08. Configuration dependence of physical properties of a ferroelectric solid solution. https://doi.org/10.1063/1.56282

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