The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2
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| Автор |
Anisimov, V. I.
Korotin, M. A. Nekrasov, I. A. Mylnikova, A. S. Lukoyanov, A. V. Wang, J. L. Zeng, Z. |
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| Тематика |
COBALT
DOPING (ADDITIVES) ELECTRONIC STRUCTURE FERROMAGNETISM IMPURITIES OXYGEN POSITIVE IONS TRANSITION METALS MAGNETIC VACANCY TRANSITION METAL IMPURITIES TITANIUM DIOXIDE |
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| Описание |
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using the LSDA +U approach which takes into account strong on-site Coulomb correlations for electronic structure calculations. Several model supercells of rutile TiO2, with a Co2+ ion in high-spin state substituted into the titanium site and with oxygen vacancies, were considered. We found that the exchange interaction of Co magnetic ions is ferromagnetic, but very weak due to the large average impurity-impurity distance. However, it becomes three times stronger when there is a magnetic vacancy nearby. The magnetic moment values are 3 μB for Co2+ and -1 μB for vacancy. Our investigation showed that the exchange interaction energy of Co and vacancy moments varies from 330 to 40 meV depending on the distance between them in the supercell. We assume that the strong interaction between Co and vacancy moments should be taken into account to explain the high Curie temperature value in Co-doped TiO2. © 2006 IOP Publishing Ltd.
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| Дата |
2024-04-24T12:38:22Z
2024-04-24T12:38:22Z 2006 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Anisimov, V. I., Korotin, M. A., Nekrasov, I. A., Mylnikova, A. S., Lukoyanov, A. V., Wang, J. L., & Zeng, Z. (2006). The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2. Journal of Physics. Condensed Matter: An Institute of Physics Journal, 18(5), 1695–1704. doi:10.1088/0953-8984/18/5/022
1361-648X Final All Open Access; Green Open Access https://arxiv.org/pdf/cond-mat/0503625 http://elar.urfu.ru/handle/10995/132570 10.1088/0953-8984/18/5/022 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
IOP Publishing
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| Источник |
Journal of Physics: Condensed Matter
Journal of Physics Condensed Matter |
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