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arXiv · 1407.8405

First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3

Jorge Iniguez·Massimiliano Stengel·Sergey Prosandeev·L. Bellaiche
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Abstract

We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that anti-ferrodistortive modes -- involving concerted rotations of the oxygen octahedra in the structure -- play in the transformation, as they select the observed anti-ferroelectric phase, among competing structural variants, via a cooperative trilinear coupling.

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Jorge Iniguez, Massimiliano Stengel, Sergey Prosandeev, L. Bellaiche. 2014-07-31. First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3. https://doi.org/10.1103/physrevb.90.220103

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