Supertetragonal Phases of Perovskite Oxides: Insights from Electronic Structure Calculations,Israel Journal of Chemistry

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Supertetragonal Phases of Perovskite Oxides: Insights from Electronic Structure Calculations
Israel Journal of Chemistry ( IF 2.3 ) Pub Date : 2020-05-05 , DOI: 10.1002/ijch.201900135
Netanela Cohen ₁ , Oswaldo Diéguez _{1,

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Affiliation

We review some of the insights that electronic‐structure calculations has brought about the properties of the materials with the largest electric polarization known – supertetragonal perovskite oxides. These are materials whose structure corresponds to a perovskite that has been substantially strechted along one of its pseudocubic axes. They grow in different forms: bulk crystals (such as BiCoO₃), epitaxial films (such as BiFeO₃), nanowires whose inside is under negative pressure (such as PbTiO₃), and others. Electronic structure calculations based on density‐functional theory have revealed that supertetragonality potentially exist for many perovskite oxides under the right conditions, and they have helped explain why some of those conditions are easy to reach for some of the materials of the family, but not for others.

中文翻译：

钙钛矿氧化物的超四方相：电子结构计算的真知灼见

我们回顾了电子结构计算带来的一些见解，这些见解带来了已知最大电极化的材料-超四方钙钛矿氧化物。这些是其结构对应于钙钛矿的材料，该钙钛矿已基本上沿其伪三次轴之一拉伸。它们生长在不同的形式：块状晶体（如BiCoO ₃），外延膜（如的BiFeO ₃），纳米线内部为负压（如的PbTiO ₃），和别的。基于密度泛函理论的电子结构计算表明，在适当的条件下，许多钙钛矿氧化物可能存在超四方晶，并且它们有助于解释为什么某些条件对于某些家族材料而言很容易达到，而对于其他。

更新日期：2020-05-05

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