Configuration dependence of physical properties of a ferroelectric solid solution

الأصل · EN

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 epsilonᵢnfinity, mode effective charges of local polar distortions, and the zero temperature piezoelectric behavior of several ordered Pb₃GeTe₄ 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.