Reversible formation-dissociation of polaron in rutile driven by electric field
Density functional theory with Hubbard U correction is employed to study the polaron in rutile under external electric fields. It is found that electric-field-induced displacements of the ions enhance the sampling of the polaron configurations, which is helpful to find the most stable structure amon...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2018-03-01
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| Series: | Materials Research Letters |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/21663831.2018.1426061 |
| _version_ | 1818475812747214848 |
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| author | Linggang Zhu Jian Zhou Zhimei Sun |
| author_facet | Linggang Zhu Jian Zhou Zhimei Sun |
| author_sort | Linggang Zhu |
| collection | DOAJ |
| description | Density functional theory with Hubbard U correction is employed to study the polaron in rutile under external electric fields. It is found that electric-field-induced displacements of the ions enhance the sampling of the polaron configurations, which is helpful to find the most stable structure among local minima. More importantly, we demonstrate that with increasing electric field, the polaron may vanish, i.e. the excess electron can dissociate from the bounded Ti3+, and this process is reversible with the opposite electric field. The present findings shed light on more complex mechanisms for the polaron-related conductivity in oxides and corresponding devices. Impact statement The first ab initio demonstration of the polaron dynamics under electric fields provides a complete picture of the polaron in rutile, deepening the understanding of the conductivity in the oxides. |
| first_indexed | 2024-12-10T09:17:26Z |
| format | Article |
| id | doaj.art-e184bfc42a6a40baaf7adb20a94d4708 |
| institution | Directory Open Access Journal |
| issn | 2166-3831 |
| language | English |
| last_indexed | 2024-12-10T09:17:26Z |
| publishDate | 2018-03-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Materials Research Letters |
| spelling | doaj.art-e184bfc42a6a40baaf7adb20a94d47082022-12-22T01:54:49ZengTaylor & Francis GroupMaterials Research Letters2166-38312018-03-016316517010.1080/21663831.2018.14260611426061Reversible formation-dissociation of polaron in rutile driven by electric fieldLinggang Zhu0Jian Zhou1Zhimei Sun2Beihang UniversityBeihang UniversityBeihang UniversityDensity functional theory with Hubbard U correction is employed to study the polaron in rutile under external electric fields. It is found that electric-field-induced displacements of the ions enhance the sampling of the polaron configurations, which is helpful to find the most stable structure among local minima. More importantly, we demonstrate that with increasing electric field, the polaron may vanish, i.e. the excess electron can dissociate from the bounded Ti3+, and this process is reversible with the opposite electric field. The present findings shed light on more complex mechanisms for the polaron-related conductivity in oxides and corresponding devices. Impact statement The first ab initio demonstration of the polaron dynamics under electric fields provides a complete picture of the polaron in rutile, deepening the understanding of the conductivity in the oxides.http://dx.doi.org/10.1080/21663831.2018.1426061Polaronelectric fieldrutiledensity functional theory |
| spellingShingle | Linggang Zhu Jian Zhou Zhimei Sun Reversible formation-dissociation of polaron in rutile driven by electric field Materials Research Letters Polaron electric field rutile density functional theory |
| title | Reversible formation-dissociation of polaron in rutile driven by electric field |
| title_full | Reversible formation-dissociation of polaron in rutile driven by electric field |
| title_fullStr | Reversible formation-dissociation of polaron in rutile driven by electric field |
| title_full_unstemmed | Reversible formation-dissociation of polaron in rutile driven by electric field |
| title_short | Reversible formation-dissociation of polaron in rutile driven by electric field |
| title_sort | reversible formation dissociation of polaron in rutile driven by electric field |
| topic | Polaron electric field rutile density functional theory |
| url | http://dx.doi.org/10.1080/21663831.2018.1426061 |
| work_keys_str_mv | AT linggangzhu reversibleformationdissociationofpolaroninrutiledrivenbyelectricfield AT jianzhou reversibleformationdissociationofpolaroninrutiledrivenbyelectricfield AT zhimeisun reversibleformationdissociationofpolaroninrutiledrivenbyelectricfield |