Mn ions' site and valence in PbTiO3 based on the native vacancy defects
Mn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb vacancy is preferred to others. And then the growth of Mn doped...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2021-06-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://www.icmp.lviv.ua/journal/zbirnyk.106/23705/abstract.html |
| _version_ | 1818569030901956608 |
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| author | H. Xin Q. Pang D. L. Gao L. Li P. Zhang J. Zhao |
| author_facet | H. Xin Q. Pang D. L. Gao L. Li P. Zhang J. Zhao |
| author_sort | H. Xin |
| collection | DOAJ |
| description | Mn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb vacancy is preferred to others. And then the growth of Mn doped PT should be preferred to Mn ion substituting for an A-site Pb ion with +3 valence when Pb is deficient under equilibrium conditions driven solely by minimization of the formation energy, and this could result in a larger lattice distortion of PT. In addition, when Mn enters the Pb site, the electronegativity of O becomes weaker which makes the domain movement easier in PT to improve the performance of PT, while Mn ion substitution for a B-site Ti ion is the opposite. |
| first_indexed | 2024-12-14T06:42:43Z |
| format | Article |
| id | doaj.art-819c67637e344d5babfa4e93e9e98367 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-12-14T06:42:43Z |
| publishDate | 2021-06-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-819c67637e344d5babfa4e93e9e983672022-12-21T23:13:09ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792021-06-012422370510.5488/CMP.24.23705Mn ions' site and valence in PbTiO3 based on the native vacancy defectsH. Xinhttps://orcid.org/0000-0002-1021-2221Q. PangD. L. GaoL. LiP. ZhangJ. ZhaoMn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb vacancy is preferred to others. And then the growth of Mn doped PT should be preferred to Mn ion substituting for an A-site Pb ion with +3 valence when Pb is deficient under equilibrium conditions driven solely by minimization of the formation energy, and this could result in a larger lattice distortion of PT. In addition, when Mn enters the Pb site, the electronegativity of O becomes weaker which makes the domain movement easier in PT to improve the performance of PT, while Mn ion substitution for a B-site Ti ion is the opposite.http://www.icmp.lviv.ua/journal/zbirnyk.106/23705/abstract.htmlmn dopingptnative defectsdefect formation energybader charge |
| spellingShingle | H. Xin Q. Pang D. L. Gao L. Li P. Zhang J. Zhao Mn ions' site and valence in PbTiO3 based on the native vacancy defects Condensed Matter Physics mn doping pt native defects defect formation energy bader charge |
| title | Mn ions' site and valence in PbTiO3 based on the native vacancy defects |
| title_full | Mn ions' site and valence in PbTiO3 based on the native vacancy defects |
| title_fullStr | Mn ions' site and valence in PbTiO3 based on the native vacancy defects |
| title_full_unstemmed | Mn ions' site and valence in PbTiO3 based on the native vacancy defects |
| title_short | Mn ions' site and valence in PbTiO3 based on the native vacancy defects |
| title_sort | mn ions site and valence in pbtio3 based on the native vacancy defects |
| topic | mn doping pt native defects defect formation energy bader charge |
| url | http://www.icmp.lviv.ua/journal/zbirnyk.106/23705/abstract.html |
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