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Tuning the Magnetism in Boron-Doped Strontium Titanate
The magnetic and electronic properties of boron-doped SrTiO(3) have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO(3) strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7763848/ https://www.ncbi.nlm.nih.gov/pubmed/33322841 http://dx.doi.org/10.3390/ma13245686 |
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author | Zeng, Hui Wu, Meng Wang, Hui-Qiong Zheng, Jin-Cheng Kang, Junyong |
author_facet | Zeng, Hui Wu, Meng Wang, Hui-Qiong Zheng, Jin-Cheng Kang, Junyong |
author_sort | Zeng, Hui |
collection | PubMed |
description | The magnetic and electronic properties of boron-doped SrTiO(3) have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO(3) strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states of B-doped SrTiO(3) can have nonmagnetic, ferromagnetic or antiferromagnetic alignment. The structure with the smallest dopant-dopant separation exhibited the lowest total energy among all configurations considered and was characterized by dimer pairs due to strong attraction. Ferromagnetic coupling was observed to be stronger when the two adjacent B atoms aligned linearly along the B-Ti-B axis, which could be associated with their local bonding structures. Therefore, the symmetry of the local structure made an important contribution to the generation of a magnetic moment. Our study also demonstrated that the O-Ti-O unit was easier than the Ti-B-Ti unit to deform. The electronic properties of boron-doped SrTiO(3) tended to show semiconducting or insulating features when the dopant–dopant distance was less than 5 Å, which changed to metallic properties when the dopant–dopant distance was beyond 5 Å. Our calculated results indicated that it is possible to manipulate the magnetism and band gap via different dopant–dopant separations. |
format | Online Article Text |
id | pubmed-7763848 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-77638482020-12-27 Tuning the Magnetism in Boron-Doped Strontium Titanate Zeng, Hui Wu, Meng Wang, Hui-Qiong Zheng, Jin-Cheng Kang, Junyong Materials (Basel) Article The magnetic and electronic properties of boron-doped SrTiO(3) have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO(3) strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states of B-doped SrTiO(3) can have nonmagnetic, ferromagnetic or antiferromagnetic alignment. The structure with the smallest dopant-dopant separation exhibited the lowest total energy among all configurations considered and was characterized by dimer pairs due to strong attraction. Ferromagnetic coupling was observed to be stronger when the two adjacent B atoms aligned linearly along the B-Ti-B axis, which could be associated with their local bonding structures. Therefore, the symmetry of the local structure made an important contribution to the generation of a magnetic moment. Our study also demonstrated that the O-Ti-O unit was easier than the Ti-B-Ti unit to deform. The electronic properties of boron-doped SrTiO(3) tended to show semiconducting or insulating features when the dopant–dopant distance was less than 5 Å, which changed to metallic properties when the dopant–dopant distance was beyond 5 Å. Our calculated results indicated that it is possible to manipulate the magnetism and band gap via different dopant–dopant separations. MDPI 2020-12-12 /pmc/articles/PMC7763848/ /pubmed/33322841 http://dx.doi.org/10.3390/ma13245686 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Zeng, Hui Wu, Meng Wang, Hui-Qiong Zheng, Jin-Cheng Kang, Junyong Tuning the Magnetism in Boron-Doped Strontium Titanate |
title | Tuning the Magnetism in Boron-Doped Strontium Titanate |
title_full | Tuning the Magnetism in Boron-Doped Strontium Titanate |
title_fullStr | Tuning the Magnetism in Boron-Doped Strontium Titanate |
title_full_unstemmed | Tuning the Magnetism in Boron-Doped Strontium Titanate |
title_short | Tuning the Magnetism in Boron-Doped Strontium Titanate |
title_sort | tuning the magnetism in boron-doped strontium titanate |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7763848/ https://www.ncbi.nlm.nih.gov/pubmed/33322841 http://dx.doi.org/10.3390/ma13245686 |
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