Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study
By means of first principles calculations, we comprehensively investigate the stability of O vacancies at the different possible sites in the (LaVO _3 ) _6 /SrVO _3 superlattice and their effect on the electronic structure. Formation energy calculations demonstrate that O vacancies are formed most e...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2018-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/aac486 |
| _version_ | 1797750689561051136 |
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| author | Qingqing Dai Ulrich Eckern Udo Schwingenschlögl |
| author_facet | Qingqing Dai Ulrich Eckern Udo Schwingenschlögl |
| author_sort | Qingqing Dai |
| collection | DOAJ |
| description | By means of first principles calculations, we comprehensively investigate the stability of O vacancies at the different possible sites in the (LaVO _3 ) _6 /SrVO _3 superlattice and their effect on the electronic structure. Formation energy calculations demonstrate that O vacancies are formed most easily in or close to the SrO layer. We show that O vacancies at these energetically favorable sites conserve the semiconducting character of the superlattice by reducing V ^4+ ions next to the SrO layer to V ^3+ ions, while all other sites result in a metallic character. |
| first_indexed | 2024-03-12T16:36:29Z |
| format | Article |
| id | doaj.art-7d601af6b00743a1a62aec5736bf1787 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:36:29Z |
| publishDate | 2018-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-7d601af6b00743a1a62aec5736bf17872023-08-08T14:51:34ZengIOP PublishingNew Journal of Physics1367-26302018-01-0120707301110.1088/1367-2630/aac486Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational studyQingqing Dai0Ulrich Eckern1https://orcid.org/0000-0001-8917-9083Udo Schwingenschlögl2https://orcid.org/0000-0003-4179-7231King Abdullah University of Science and Technology (KAUST) , Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi ArabiaInstitut für Physik, Universität Augsburg , 86135 Augsburg, GermanyKing Abdullah University of Science and Technology (KAUST) , Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi ArabiaBy means of first principles calculations, we comprehensively investigate the stability of O vacancies at the different possible sites in the (LaVO _3 ) _6 /SrVO _3 superlattice and their effect on the electronic structure. Formation energy calculations demonstrate that O vacancies are formed most easily in or close to the SrO layer. We show that O vacancies at these energetically favorable sites conserve the semiconducting character of the superlattice by reducing V ^4+ ions next to the SrO layer to V ^3+ ions, while all other sites result in a metallic character.https://doi.org/10.1088/1367-2630/aac486superlatticemagnetismorderingdefect |
| spellingShingle | Qingqing Dai Ulrich Eckern Udo Schwingenschlögl Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study New Journal of Physics superlattice magnetism ordering defect |
| title | Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study |
| title_full | Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study |
| title_fullStr | Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study |
| title_full_unstemmed | Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study |
| title_short | Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study |
| title_sort | effects of oxygen vacancies on the electronic structure of the lavo3 6 srvo3 superlattice a computational study |
| topic | superlattice magnetism ordering defect |
| url | https://doi.org/10.1088/1367-2630/aac486 |
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