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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Harbin University of Science and Technology Publications
2024-06-01
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| Series: | Journal of Harbin University of Science and Technology |
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| Online Access: | https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2340 |
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| _version_ | 1849744411364163584 |
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| author | WANG Wanru LI Caixia MA Xiaoxuan LI Chenglong JI Nan LI Tianqi |
| author_facet | WANG Wanru LI Caixia MA Xiaoxuan LI Chenglong JI Nan LI Tianqi |
| author_sort | WANG Wanru |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-6ea992ccb7794e618107ea1df1b27216 |
| institution | DOAJ |
| issn | 1007-2683 |
| language | zho |
| publishDate | 2024-06-01 |
| publisher | Harbin University of Science and Technology Publications |
| record_format | Article |
| series | Journal of Harbin University of Science and Technology |
| spelling | doaj-art-6ea992ccb7794e618107ea1df1b272162025-08-20T03:17:24ZzhoHarbin University of Science and Technology PublicationsJournal of Harbin University of Science and Technology1007-26832024-06-01290313414010.15938/j.jhust.2024.03.016First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate CeramicsWANG Wanru0LI Caixia1MA Xiaoxuan2LI Chenglong3JI Nan4LI Tianqi5Physics Teaching and Experimental Center, School of Science, Harbin University of Science and Technology, Harbin 150080 , ChinaPhysics Teaching and Experimental Center, School of Science, Harbin University of Science and Technology, Harbin 150080 , ChinaCollege of Energy and Machinery, Dezhou University, Dezhou 253025 , ChinaPhysics Teaching and Experimental Center, School of Science, Harbin University of Science and Technology, Harbin 150080 , ChinaPhysics Teaching and Experimental Center, School of Science, Harbin University of Science and Technology, Harbin 150080 , ChinaPhysics Teaching and Experimental Center, School of Science, Harbin University of Science and Technology, Harbin 150080 , ChinaTo 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.https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2340first-principlesbatio3 ceramicselectronic structurepiezoelectricity |
| spellingShingle | WANG Wanru LI Caixia MA Xiaoxuan LI Chenglong JI Nan LI Tianqi First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics Journal of Harbin University of Science and Technology first-principles batio3 ceramics electronic structure piezoelectricity |
| title | First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics |
| title_full | First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics |
| title_fullStr | First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics |
| title_full_unstemmed | First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics |
| title_short | First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics |
| title_sort | first principles calculation and analysis of piezoelectric properties of sn doped barium titanate ceramics |
| topic | first-principles batio3 ceramics electronic structure piezoelectricity |
| url | https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2340 |
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