关于PbZrO $_3$不是反铁电体的可能性
On the possibility that PbZrO$_3$ not be antiferroelectric
摘要：
锆酸铅（PbZrO $_3$）被认为是具有反极性基态的典型反铁电材料。然而，一些实验和理论工作暗示了这种化合物的部分极性行为，表明极化可能无法完全补偿。在这项工作中，我们提出了一个简单的铁电结构的锆酸铅。第一性原理计算表明，这种状态是更稳定的比普遍接受的反铁电相在低温下，可能高达室温，这表明PbZrO $_3$可能不是反铁电在环境条件下。我们讨论了我们的发现的影响，它如何可以与实验观察和铁电相可以在实践中获得调和。
英文摘要：
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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