Abstract
We have computed the frequencies of selected normal modes in perovskite PbZrO 3 (PZ) as a function of lattice parameter using local density-functional theory variational linear response. The harmonic instabilities of the perovskite structure which freeze in to give the orthorhombic antiferroelectric (AFE) phase in PZ and the low-temperature rhombohedral ferroelectric (FE) phase in PbZr 1− x Ti x O 3 (PZT) all become more unstable under pressure. The most unstable AFE Σ 3 mode destabilizes more rapidly under pressure than the unstable zone center polar mode. This provides an explanation for the observed FE–AFE transition in (modified) Zr-rich PZT under applied pressure.
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