Physics – Condensed Matter – Materials Science
Scientific paper
1998-04-08
Physics
Condensed Matter
Materials Science
11 pages, LaTeX (aipproc), 1 eps figure
Scientific paper
10.1063/1.56282
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.
Cockayne Eric
Rabe Karin M.
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