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arXiv · 2607.27752

Tilt-driven ferrielectricity in PbZrO$_3$

Huazhang Zhang·Ying Liu·Carson Carroll·Saptam Ganguly·Bin Xu·Xiaozhou Liao·Gustau Catalan·Philippe Ghosez·Nicholas C. Bristowe
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Abstract

We reveal a tilt-driven mechanism for ferrielectricity in prototypical antiferroelectric PbZrO$_3$. Specifically, introducing an additional octahedral tilt into the antiferroelectric $Pbam$ phase breaks the symmetry constraint that enforces equal antiparallel dipoles, converting the compensated ``$\uparrow \uparrow \downarrow \downarrow$'' nonpolar configuration into an uncompensated ``$\uparrow \uparrow \downarrow \downarrow$'' polar $Pmc2_1$ phase. First-principles calculations show that the $Pmc2_1$ phase becomes stabilized under lattice contraction and gains increasing free-energy advantage over competing phases at finite temperatures. Atomic-scale imaging directly confirms the presence of $Pmc2_1$-like structures in thin films and single crystals. This work identifies a symmetry-governed, kinetically easily accessible pathway to ferrielectricity and establishes a form of ``competitive'' improper ferroelectricity, with broad implications for antiferroelectrics.

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Huazhang Zhang, Ying Liu, Carson Carroll, Saptam Ganguly, Bin Xu, Xiaozhou Liao, Gustau Catalan, Philippe Ghosez, Nicholas C. Bristowe. 2026-07-30. Tilt-driven ferrielectricity in PbZrO$_3$. https://arxiv.org/abs/2607.27752

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