Abstract
A recently reported pressure-induced phase transformation in PbZrO 3 is investigated by simulated annealing, with ab initio molecular dynamics and pseudopotentials. Our results suggest that, as pressure increases, M 3 -like oxygen rotations are frozen into the orthorhombic antiferroelectric structure. The first order phase transformation occurs at a pressure in reasonable agreement with experiments. This high pressure orthorhombic phase ( I ') exhibits small but reproducible o -like (i.e., ferroelectric) distortions. We also re-examine the PbZrO 3 antiferroelectric phase structure at ambient pressure. Strain and metal ion relaxations are found to significant lowering in energy. The low temperature rhombohedral ferroelectric phase and the orthorhombic antiferroelectric phase are shown to be very similar in energy.
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