On the possibility that PbZrO3 not be antiferroelectric
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Tipus de documentArticle
Data publicació2021-12
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Reconeixement 3.0 Espanya
Abstract
Lead zirconate (PbZrO3) is considered the prototypical antiferroelectric material with an antipolar ground state. Yet, several experimental and theoretical works hint at a partially polar behaviour in this compound, indicating that the polarization may not be completely compensated. In this work, we propose a simple ferrielectric structure for lead zirconate. First-principles calculations reveal this state to be more stable than the commonly accepted antiferroelectric phase at low temperatures, possibly up to room temperature, suggesting that PbZrO3 may not be antiferroelectric at ambient conditions. We discuss the implications of our discovery, how it can be reconciled with experimental observations and how the ferrielectric phase could be obtained in practice.
CitacióAramberri, H. [et al.]. On the possibility that PbZrO3 not be antiferroelectric. "npj Computational Materials", Desembre 2021, vol. 7, núm. 1.
ISSN2057-3960
Versió de l'editorhttps://www.nature.com/articles/s41524-021-00671-w
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