压电
铁电性
电介质
材料科学
各向异性
格式化
密度泛函理论
凝聚态物理
相变
铁弹性
化学物理
计算化学
化学
复合材料
物理
有机化学
光电子学
光学
催化作用
作者
AbdulJelili Popoola,P. S. Ghosh,Maggie Kingsland,Ravi Kashikar,Derick DeTellem,Yixuan Xu,Shengqian Ma,Sarath Witanachchi,S. Lisenkov,I. Ponomareva
摘要
Hybrid organic–inorganic formate perovskites, AB(HCOO)3, are a large family of compounds that exhibit a variety of phase transitions and diverse properties, such as (anti)ferroelectricity, ferroelasticity, (anti)ferromagnetism, and multiferroism. While many properties of these materials have already been characterized, we are not aware of any study that focuses on the comprehensive property assessment of a large number of formate perovskites. A comparison of the properties of materials within the family is challenging due to systematic errors attributed to different techniques or the lack of data. For example, complete piezoelectric, dielectric, and elastic tensors are not available. In this work, we utilize first-principles density functional theory based simulations to overcome these challenges and to report structural, mechanical, dielectric, piezoelectric, and ferroelectric properties of 29 formate perovskites. We find that these materials exhibit elastic stiffness in the range 0.5–127.0 GPa; highly anisotropic linear compressibility, including zero and even negative values; dielectric constants in the range 0.1–102.1; highly anisotropic piezoelectric response with the longitudinal values in the range 1.18–21.12 pC/N; and spontaneous polarizations in the range 0.2–7.8 μC/cm2. Furthermore, we propose and computationally characterize a few formate perovskites that have not been reported yet.
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