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arXiv · 2112.12167

Tilt-driven antiferroelectricity in PbZrO$_3$

Konstantin Shapovalov·Massimiliano Stengel
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Abstract

Antiferroelectricity is a state of matter that has so far eluded a clear-cut definition. Even in the best-known material realization, PbZrO$_3$, the physical nature of the driving force towards an antipolar order has not been settled yet. Here, by building a Landau-like continuum Hamiltonian from first-principles via an exact long-wave approach, we reconcile the existing theories in terms of a single physical mechanism. In particular, we find that a formerly overlooked trilinear coupling between tilts, tilt gradients and polarization provides a surprisingly accurate description of the energetics and structure of the antiferroelectric ground state of PbZrO$_3$. We discuss the relevance of our findings to other ferrielectric and incommensurate polar structures that were recently observed in perovskites.

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Konstantin Shapovalov, Massimiliano Stengel. 2021-12-22. Tilt-driven antiferroelectricity in PbZrO$_3$. https://arxiv.org/abs/2112.12167

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