论文标题
具有丰富多态性的辉石状氧化物家族中的抗纤维电离
Antiferroelectricity in a family of pyroxene-like oxides with rich polymorphism
论文作者
论文摘要
抗抗逆电作用在能量转化和存储中具有潜在的应用，但稀缺，尤其是在氧化物中表现出丰富的铁族行为。我们是否忽略了潜在的抗fiferroelectrics，仅仅是因为我们还没有发现它们相应的铁电阶段？在这里，我们报告了一项第一原理研究，表明这是一个家庭Abo $ _3 $类似辉石的材料的情况，其特征是转角共享bo $ $ _4 $ tetrahedra的链，著名成员是Kvo $ _3 $。不规则的四面体有与它们相关的电偶极子。在最稳定的多晶型物中，偶极子显示出零净力矩的抗极性图案。但是，在应用电场后，四面体的一半旋转，翻转相应的偶极子并达到铁电状态。我们讨论了这些抗fiferroelectrics提供的调整和优化的独特可能性。我们认为，在其他最重要的矿物质家庭中也存在实现这种抗氟电行为的结构特征。
Antiferroelectrics have potential applications in energy conversion and storage, but are scarce, particularly among oxides that otherwise display rich ferroic behaviours. Are we overlooking potential antiferroelectrics, simply because we have not discovered their corresponding ferroelectric phase yet? Here we report a first-principles study suggesting this is the case of a family ABO$_3$ pyroxene-like materials, characterized by chains of corner-sharing BO$_4$ tetrahedra, a well-known member being KVO$_3$. The irregular tetrahedra have an electric dipole associated to them. In the most stable polymorph, the dipoles display an antipolar pattern with zero net moment. However, upon application of an electric field, half of the tetrahedra rotate, flipping the corresponding dipoles and reaching a ferroelectric state. We discuss the unique possibilities for tuning and optimization these antiferroelectrics offer. We argue that the structural features enabling this antiferroelectric behaviour are also present in other all-important mineral families.
