Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study
Abstract A comprehensive understanding of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials. We performed high-throughput calculations on tetragonal ABO3 perovskites to investigate the over...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-01-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01496-z |
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| author | Fanhao Jia Shaowen Xu Shunbo Hu Jianguo Chen Yongchen Wang Yuan Li Wei Ren Jinrong Cheng |
| author_facet | Fanhao Jia Shaowen Xu Shunbo Hu Jianguo Chen Yongchen Wang Yuan Li Wei Ren Jinrong Cheng |
| author_sort | Fanhao Jia |
| collection | DOAJ |
| description | Abstract A comprehensive understanding of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials. We performed high-throughput calculations on tetragonal ABO3 perovskites to investigate the overall characteristics of their piezoelectricity and the interplay between lattice, displacement, polarization, and elasticity. Among the screened 123 types of perovskites, the structural tetragonality is naturally divided into two categories: normal tetragonal (c/a ratio < 1.1) and super-tetragonal (c/a ratio > 1.17), exhibiting distinct chemical features, ferroelectric, elastic, and piezoelectric properties. Charge analysis revealed the mechanisms underlying polarization saturation and piezoelectricity suppression in the super-tetragonal region, which also produces an inherent contradiction between high piezoelectric coefficient d 33 and large piezoelectric anisotropy ratio |d 33/d 31|. Both the polarization axis and elastic softness direction are strongly correlated to piezoelectric anisotropy, which jointly determines the direction of maximum longitudinal piezoelectric response d 33. The validity and deficiencies of the widely utilized |d 33/d 31| ratio for representing piezoelectric anisotropy were reevaluated. |
| format | Article |
| id | doaj-art-49a74b83bf3c48dc98d33e2329a18697 |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-49a74b83bf3c48dc98d33e2329a186972025-01-12T12:32:13ZengNature Portfolionpj Computational Materials2057-39602025-01-011111910.1038/s41524-024-01496-zUnderstanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput studyFanhao Jia0Shaowen Xu1Shunbo Hu2Jianguo Chen3Yongchen Wang4Yuan Li5Wei Ren6Jinrong Cheng7School of Materials Science and Engineering, Department of Physics, International Centre of Quantum and Molecular Structures, Shanghai UniversitySchool of Physics and Optoelectronic Engineering, Hangzhou Institute for Advanced Study, University of Chinese Academy of SciencesSchool of Materials Science and Engineering, Department of Physics, International Centre of Quantum and Molecular Structures, Shanghai UniversitySchool of Materials Science and Engineering, Department of Physics, International Centre of Quantum and Molecular Structures, Shanghai UniversitySchool of Materials Science and Engineering, Department of Physics, International Centre of Quantum and Molecular Structures, Shanghai UniversityDepartment of Physics, School of Sciences, Hangzhou Dianzi UniversitySchool of Materials Science and Engineering, Department of Physics, International Centre of Quantum and Molecular Structures, Shanghai UniversitySchool of Materials Science and Engineering, Department of Physics, International Centre of Quantum and Molecular Structures, Shanghai UniversityAbstract A comprehensive understanding of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials. We performed high-throughput calculations on tetragonal ABO3 perovskites to investigate the overall characteristics of their piezoelectricity and the interplay between lattice, displacement, polarization, and elasticity. Among the screened 123 types of perovskites, the structural tetragonality is naturally divided into two categories: normal tetragonal (c/a ratio < 1.1) and super-tetragonal (c/a ratio > 1.17), exhibiting distinct chemical features, ferroelectric, elastic, and piezoelectric properties. Charge analysis revealed the mechanisms underlying polarization saturation and piezoelectricity suppression in the super-tetragonal region, which also produces an inherent contradiction between high piezoelectric coefficient d 33 and large piezoelectric anisotropy ratio |d 33/d 31|. Both the polarization axis and elastic softness direction are strongly correlated to piezoelectric anisotropy, which jointly determines the direction of maximum longitudinal piezoelectric response d 33. The validity and deficiencies of the widely utilized |d 33/d 31| ratio for representing piezoelectric anisotropy were reevaluated.https://doi.org/10.1038/s41524-024-01496-z |
| spellingShingle | Fanhao Jia Shaowen Xu Shunbo Hu Jianguo Chen Yongchen Wang Yuan Li Wei Ren Jinrong Cheng Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study npj Computational Materials |
| title | Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study |
| title_full | Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study |
| title_fullStr | Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study |
| title_full_unstemmed | Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study |
| title_short | Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study |
| title_sort | understanding the intrinsic piezoelectric anisotropy of tetragonal abo3 perovskites through a high throughput study |
| url | https://doi.org/10.1038/s41524-024-01496-z |
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