Abstract
Understanding the atomistic mechanism underlying high piezoelectricity has long been a central focus in research of functional ferroelectric materials. Despite decades of research across various perovskite piezoelectric systems, a clear consensus on the underlying mechanisms remains elusive. We propose a new concept—fluctuating local polarization—a critical factor that effectively correlates with piezoelectricity and could serve as a generic fingerprint for enhanced piezoelectricity. This is achieved by quantitatively capturing the local polarization characteristics of 16 compositions from classical piezoelectric systems. Our findings show that greater fluctuating local polarization, considering both the magnitude and the orientation disorder of local polar displacement vectors, yields improved piezoelectric performance. High fluctuating local polarization value, corresponds to a reduced local potential energy stiffness, thereby facilitating polarization variations and resulting in an amplified piezoelectric response. The concept can further explain the performance gap between Pb-based and Pb-free ferroelectrics arising from the distinct A-site polar displacement characteristics. Overall, our concept offers an atomic-level insight into the enhanced piezoelectricity of perovskites and provides a theoretical framework for designing high-performance piezoelectric materials.
| Original language | English |
|---|---|
| Article number | 7442 |
| Journal | Nature Communications |
| Volume | 16 |
| Issue number | 1 |
| DOIs | |
| State | Published - Dec 2025 |
Funding
This work was financially supported by Key Research and Development Program of Ministry of Science and Technology of China (No. 2022YFB3204000, J.C.), the Beijing Outstanding Young Scientist Program (JWZQ20240101015, J.C.), and the National Natural Science Foundation of China (Grant Nos. 22235002, J.C. and 22471013, H.L.). K.D. acknowledges the financial support from Deutsche Forschungsgemeinschaft (Heisenberg grant DA 2150/3-1). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The computational resource is provided by Westlake HPC Center. This work was financially supported by Key Research and Development Program of Ministry of Science and Technology of China (No. 2022YFB3204000, J.C.), the Beijing Outstanding Young Scientist Program (JWZQ20240101015, J.C.), and the National Natural Science Foundation of China (Grant Nos. 22235002, J.C. and 22471013, H.L.). K.D. acknowledges the financial support from Deutsche Forschungsgemeinschaft (Heisenberg grant DA 2150/3-1). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The computational resource is provided by Westlake HPC Center.