Semimetallic, Half-Metallic, Semiconducting, and Metallic States in Gd-Sb Compounds
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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Semimetallic, Half-Metallic, Semiconducting, and Metallic States in Gd-Sb Compounds
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| Автор |
Baidak, S. T.
Lukoyanov, A. V. |
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| Тематика |
ALLOYS
ELECTRONIC STRUCTURE FIRST PRINCIPLES CALCULATIONS INTERMETALLIC COMPOUNDS TOPOLOGIC STRUCTURE ANTIMONY GADOLINIUM NICKEL ARTICLE CALCULATION CHEMICAL COMPOSITION CHEMICAL STRUCTURE ENERGY ELECTRON RETINA CONE ELECTRONICS ELECTRONS NICKEL RETINAL CONE PHOTORECEPTOR CELLS SEMICONDUCTORS |
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| Описание |
The electronic and band structures of the Gd- and Sb-based intermetallic materials have been explored using the theoretical ab initio approach, accounting for strong electron correlations of the Gd-4f electrons. Some of these compounds are being actively investigated because of topological features in these quantum materials. Five compounds were investigated theoretically in this work to demonstrate the variety of electronic properties in the Gd-Sb-based family: GdSb, GdNiSb, Gd4Sb3, GdSbS2O, and GdSb2. The GdSb compound is a semimetal with the topological nonsymmetric electron pocket along the high-symmetry points Γ–X–W, and hole pockets along the L–Γ–X path. Our calculations show that the addition of nickel to the system results in the energy gap, and we obtained a semiconductor with indirect gap of 0.38 eV for the GdNiSb intermetallic compound. However, a quite different electronic structure has been found in the chemical composition Gd4Sb3; this compound is a half-metal with the energy gap of 0.67 eV only in the minority spin projection. The molecular GdSbS2O compound with S and O in it is found to be a semiconductor with a small indirect gap. The GdSb2 intermetallic compound is found to have a metallic state in the electronic structure; remarkably, the band structure of GdSb2 has a Dirac-cone-like feature near the Fermi energy between high-symmetry points Г and S, and these two Dirac cones are split by spin-orbit coupling. Thus, studying the electronic and band structure of several reported and new Gd-Sb compounds revealed a variety of the semimetallic, half-metallic, semiconducting, or metallic states, as well topological features in some of them. The latter can lead to outstanding transport and magnetic properties, such as a large magnetoresistance, which makes Gd-Sb-based materials very promising for applications. © 2023 by the authors.
Ministry of Education and Science of the Russian Federation, Minobrnauka: 122021000039-4; Russian Science Foundation, RSF: 22-42-02021; Ural Federal University, UrFU: 273/LKP-429-2023 This research was supported by Russian Science Foundation (project No. 22-42-02021) for the electronic structure calculations in Section 2.1, Section 2.2 and Section 2.5, the magnetic moments calculations (Section 2.3 and Section 2.4) were done within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4) and UrFU project 273/LKP-429-2023. |
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| Дата |
2024-04-05T16:23:48Z
2024-04-05T16:23:48Z 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, 'Semimetallic, Half-Metallic, Semiconducting, and Metallic States in Gd-Sb Compounds', International Journal of Molecular Sciences, Том. 24, № 10, 8778. https://doi.org/10.3390/ijms24108778
Baidak, S. T., & Lukoyanov, A. V. (2023). Semimetallic, Half-Metallic, Semiconducting, and Metallic States in Gd-Sb Compounds. International Journal of Molecular Sciences, 24(10), [8778]. https://doi.org/10.3390/ijms24108778 1661-6596 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85160376743&doi=10.3390%2fijms24108778&partnerID=40&md5=3b756e2d26abe831161b889a0b17506e https://www.mdpi.com/1422-0067/24/10/8778/pdf?version=1684149324 http://elar.urfu.ru/handle/10995/130517 10.3390/ijms24108778 85160376743 000997630800001 |
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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 |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
International Journal of Molecular Sciences
International Journal of Molecular Sciences |
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