Abstract
The phonon dispersion relations of lead zirconate in the high-temperature rhombohedral ferroelectric phase are computed from first principles. They exhibit instabilities at the M point of the pseudocubic Brillouin zone, suggesting that this may be related to anomalous superlattice reflections found in recent transmission electron microscopy experiments. However, ordered M-like structures are observed in neither metastable structures nor in finite-temperature simulations of bulk crystals. Using a coarse-grained model fitted to ab initio results, the transition between the low- and high-temperature rhombohedral phases is simulated and analyzed at small Ti concentrations.
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