Citation: Xingshuai Ma, Chuanrui Huo, Xiaoniu Tu, Hua Tan, He Qi, Shi Liu, Jun Chen. Critical role of lanthanide for piezoelectricity in ReCa₄O(BO₃)₃ crystals[J]. Chinese Chemical Letters, ;2026, 37(12): 111895. doi: 10.1016/j.cclet.2025.111895 shu

Critical role of lanthanide for piezoelectricity in ReCa₄O(BO₃)₃ crystals

Xingshuai Ma ^a ,
Chuanrui Huo ^a ,
Xiaoniu Tu ^b ,
Hua Tan ^{c, *,} ,
He Qi ^{d, *,} ,
Shi Liu ^{e, f, *,} ,
Jun Chen ^{a, d}

a.
Beijing Advanced Innovation Center for Materials Genome Engineering, Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China
b.
Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China
c.
School of Materials Science and Engineering, State Key Laboratory of Material Processing and Die & Mould Technology, Huazhong University of Science and Technology, Wuhan 430074, China
d.
School of Materials Science and Engineering, Hainan University, Haikou 570228, China
e.
Key Laboratory for Quantum Materials of Zhejiang Province, Department of Physics, School of Science, Westlake University, Hangzhou 310030, China
f.
Institute of Natural Sciences, Westlake Institute for Advanced Study, Hangzhou 310024, China

hua_tan@hust.edu.cn

qihe@hainanu.edu.cn

liushi@westlake.edu.cn

Received Date: 23 July 2025
Revised Date: 23 September 2025
Accepted Date: 24 September 2025
Available Online: 25 September 2025

Figures(5)

The rare-earth calcium oxyborate ReCa₄O(BO₃)₃ based crystals possess the outstanding performance in high-temperature piezoelectricity causing the industrial application extensively, quantitatively analyzing the intrinsic contribution of piezo-units is critical key for the further enhancement of piezo-performance as well as its thermal stability. In this work, we combine the deep-learning interatomic potential and first-principles calculation to clarify the dynamics and static properties, and the stress-strain method is utilized to measure the piezoelectricity and decompose the contribution of each piezo-unit. The quantitative analysis results show that the phonon localized behavior and the nature of chemical bonds, especially for the rare earth elements in oxygen octahedrons, are identified as the main reason for the difference of piezoelectricity as well as its thermal stability. This work may provide the brand-new strategy and perspective to investigate the unique function in sub-cells quantitatively and the reference to guide high performance materials design.
- Piezoelectric,
- Lanthanide crystals,
- Machine-learning potential,
- Deep-learning potential,
- Molecular dynamic simulation,
- Density functional theory calculation
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Critical role of lanthanide for piezoelectricity in ReCa₄O(BO₃)₃ crystals