English

Tilt-driven antiferroelectricity in PbZrO$_3$

Materials Science 2023-03-15 v2

Abstract

Antiferroelectricity is a state of matter that has so far eluded a clear-cut definition. Even in the best-known material realization, PbZrO3_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 PbZrO3_3. We discuss the relevance of our findings to other ferrielectric and incommensurate polar structures that were recently observed in perovskites.

Keywords

Cite

@article{arxiv.2112.12167,
  title  = {Tilt-driven antiferroelectricity in PbZrO$_3$},
  author = {Konstantin Shapovalov and Massimiliano Stengel},
  journal= {arXiv preprint arXiv:2112.12167},
  year   = {2023}
}
R2 v1 2026-06-24T08:28:35.292Z