反铁电性
锆酸盐
极化(电化学)
材料科学
相(物质)
凝聚态物理
铁电性
化学
电介质
物理
陶瓷
复合材料
光电子学
物理化学
钛酸酯
有机化学
作者
Hugo Aramberri,Claudio Cazorla,Massimiliano Stengel,Jorgé Íñiguez
标识
DOI:10.1038/s41524-021-00671-w
摘要
Abstract Lead zirconate (PbZrO 3 ) 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 PbZrO 3 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.
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