English

Tilt-driven ferrielectricity in PbZrO$_3$

Materials Science 2026-07-30 v1

Abstract

We reveal a tilt-driven mechanism for ferrielectricity in prototypical antiferroelectric PbZrO3_3. Specifically, introducing an additional octahedral tilt into the antiferroelectric PbamPbam 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 Pmc21Pmc2_1 phase. First-principles calculations show that the Pmc21Pmc2_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 Pmc21Pmc2_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.

Cite

@article{arxiv.2607.27752,
  title  = {Tilt-driven ferrielectricity in PbZrO$_3$},
  author = {Huazhang Zhang and Ying Liu and Carson Carroll and Saptam Ganguly and Bin Xu and Xiaozhou Liao and Gustau Catalan and Philippe Ghosez and Nicholas C. Bristowe},
  journal= {arXiv preprint arXiv:2607.27752},
  year   = {2026}
}