Common Topological Features in Band Structure of RNiSb and RSb Compounds for R = Tb, Dy, Ho
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Common Topological Features in Band Structure of RNiSb and RSb Compounds for R = Tb, Dy, Ho
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| Автор |
Baidak, S. T.
Lukoyanov, A. V. |
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| Тематика |
ALLOYS
ELECTRONIC STRUCTURE FIRST PRINCIPLES CALCULATIONS INTERMETALLICS TOPOLOGIC STRUCTURE BAND STRUCTURE ELECTRONIC STRUCTURE ELECTRONS FERMI LEVEL HETEROJUNCTIONS MAGNETIC MOMENTS NICKEL COMPOUNDS RARE EARTH ELEMENTS RARE EARTHS TERNARY ALLOYS TERNARY SYSTEMS AB INITIO METHOD ELECTRONIC.STRUCTURE FIRST PRINCIPLE CALCULATIONS HOLE AND ELECTRON POCKETS IN-BAND STRONG ELECTRON CORRELATIONS TERNARY COMPOUNDS TOPOLOGIC STRUCTURE TOPOLOGICAL FEATURES X-POINT INTERMETALLICS |
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| Описание |
The electronic and band structures of ternary RNiSb and binary RSb compounds for R = Tb, Dy, Ho, have been investigated using an ab initio method accounting for strong electron correlations in the 4f shell of the rare-earth metals. These ternary compounds are found to be semiconductors with the indirect gap of 0.21, 0.21, and 0.26 eV for Tb, Dy, and Ho(NiSb), respectively. In contrast, in all binary RSb compounds, bands near the Fermi energy at the Г and X points are shifted relatively to RNiSb and form hole and electron pockets, so the energy gap is closed in RSb. The band structure typical for semimetals is formed in all RSb compounds for R = Tb, Dy, Ho. For the first time, we identify similar features near the Fermi level in the considered binary semimetals, namely, the presence of the hole and electron pockets in the vicinity of the Г and X points, the nonsymmetric electron pocket along Γ–X–W direction and hole pockets along the L–Γ–X direction, which were previously found experimentally in the other compound of this series GdSb. The magnetic moment of all considered compounds is fully determined by magnetic moments of the rare earth elements, the calculated effective magnetic moments of these ions have values close to the experimental values for all ternary compounds. © 2022 by the authors.
Ministry of Education and Science of the Russian Federation, Minobrnauka: 122021000039-4; Russian Science Foundation, RSF: 22-42-02021 This research was supported by Russian Science Foundation (project No. 22-42-02021) for the electronic structure calculations in Section 3.1 and Section 3.2, the magnetic values (Section 3.3 and Section 3.4) were calculated within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4). |
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| Дата |
2024-04-05T16:21:57Z
2024-04-05T16:21:57Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Baidak, ST & Lukoyanov, AV 2023, 'Common Topological Features in Band Structure of RNiSb and RSb Compounds for R = Tb, Dy, Ho', Materials, Том. 16, № 1, 242. https://doi.org/10.3390/ma16010242
Baidak, S. T., & Lukoyanov, A. V. (2023). Common Topological Features in Band Structure of RNiSb and RSb Compounds for R = Tb, Dy, Ho. Materials, 16(1), [242]. https://doi.org/10.3390/ma16010242 1996-1944 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85145660544&doi=10.3390%2fma16010242&partnerID=40&md5=44745d659893fa81dc6cc088cbe5b66a https://www.mdpi.com/1996-1944/16/1/242/pdf?version=1672134141 http://elar.urfu.ru/handle/10995/130470 10.3390/ma16010242 85145660544 000910423200001 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//22-42-02021
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
MDPI
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| Источник |
Materials
Materials |
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