First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics
To explore the regulation mechanism of microstructure and macroscopic electrical properties of Sn-doped BaTiO3 lead- free piezoelectric ceramics. Based on density functional theory, the band structure, state density and piezoelectric properties of ceramics (BaTi1 - x Snx O3 ,abbreviated as BTSx,x =0...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | Chinese |
| Published: |
Harbin University of Science and Technology Publications
2024-06-01
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| Series: | Journal of Harbin University of Science and Technology |
| Subjects: | |
| Online Access: | https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2340 |
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| Summary: | To explore the regulation mechanism of microstructure and macroscopic electrical properties of Sn-doped BaTiO3 lead- free piezoelectric ceramics. Based on density functional theory, the band structure, state density and piezoelectric properties of ceramics (BaTi1 - x Snx O3 ,abbreviated as BTSx,x =0 , 0. 125 , 0. 20 , 0. 25 , 0. 33 and 0. 50) were calculated by using first-principles, and the piezoelectric regulation mechanism was analyzed. The results show that the BaTiO3 ceramic band gap width is 1. 780 eV. It is found that in the range of the studied components, with the increase of Sn doping, the band gap width of BTSx ceramic samples decreases monotonically. The state density pattern shows that the hybridization between atoms makes the piezoelectric property more stable, and the B-position Sn doping enhances the room temperature piezoelectric performance of the sample. |
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| ISSN: | 1007-2683 |