Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory,The Journal of Physical Chemistry C

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Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-11-01 , DOI: 10.1021/acs.jpcc.3c05513
Kim Eklund ₁ , Antti J. Karttunen ₁

Affiliation

We present a computational methodology for investigating the pyroelectric properties of anharmonic crystalline ferroelectrics. The description of phonon properties and pyroelectricity in perovskite ferroelectrics such as BaTiO₃ and KNbO₃ requires phonon anharmonicity to be taken into account. Our computational approach is based on density functional theory calculations. We use self-consistent phonon theory to describe phonon anharmonicity and to obtain finite-temperature atomic displacements. The Berry phase approach is used to obtain spontaneous polarization needed for the prediction of the primary pyroelectric coefficient. We calculate the fixed-volume primary pyroelectric coefficient and piezoelectric strain secondary pyroelectric coefficient for the tetragonal polymorphs of BaTiO₃ and KNbO₃. We also report the anharmonic phonon dispersions for the studied systems. The computationally relatively straightforward and cost-efficient approach offers a way of screening the pyroelectric coefficients of novel pyroelectric materials for energy harvesting and other microelectronic applications.

中文翻译：

用密度泛函理论研究四方铁电体BaTiO3和KNbO3的热释电效应

我们提出了一种研究非谐波晶体铁电体热释电特性的计算方法。_{BaTiO 3}和KNbO ₃等钙钛矿铁电体的声子特性和热电性的描述需要考虑声子非谐性。我们的计算方法基于密度泛函理论计算。我们使用自洽声子理论来描述声子非谐性并获得有限温度原子位移。贝里相方法用于获得预测初级热电系数所需的自发极化。_{我们计算了BaTiO 3}和KNbO ₃四方晶型的固定体积初级热释电系数和压电应变次级热释电系数。我们还报告了所研究系统的非谐波声子色散。这种计算上相对简单且具有成本效益的方法提供了一种筛选用于能量收集和其他微电子应用的新型热电材料的热电系数的方法。

更新日期：2023-11-01

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