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Influence of defects on ferroelectric and electrocaloric properties of BaTiO$_3$

机译:缺陷对镧系元素铁电和电热性能的影响   钛酸钡$ _3 $

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摘要

We report modifications of the ferroelectric and electrocaloric properties ofBaTiO$_3$ by defects. For this purpose, we have combined \textit{abinitio}-based molecular dynamics simulations with a simple model for defects.We find that different kinds of defects modify the ferroelectric transitiontemperatures and polarization, reduce the thermal hysteresis of the transitionand are no obstacle for a large caloric response. For a locally reducedpolarization the ferroelectric transition temperature and the adiabaticresponse are slightly reduced. For polar defects an intriguing picture emerges.The transition temperature is increased by polar defects and the temperaturerange of the large caloric response is broadened. Even more remarkable, we findan inverse caloric effect in a broad temperature range.
机译:我们报告了缺陷对BaTiO $ _3 $的铁电和热电性能的修改。为此,我们将基于\ textit {abinitio}的分子动力学模拟与简单的缺陷模型相结合。我们发现,不同类型的缺陷会改变铁电转变温度和极化,降低转变的热滞,并且对热量反应大。对于局部降低的极化,铁电转变温度和绝热响应会略微降低。对于极性缺陷,出现了一个有趣的画面。极性缺陷增加了转变温度,并且扩大了大热量响应的温度范围。更为显着的是,我们发现在较宽的温度范围内存在逆热效应。

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