Configuration dependence of physical properties of a ferroelectric solid solution

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.