Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations
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| Автор |
Grigoriev, M. V.
Ruseikina, A. V. Chernyshev, V. A. Oreshonkov, A. S. Garmonov, A. A. Molokeev, M. S. Locke, R. J. C. Elyshev, A. V. Schleid, T. |
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| Тематика |
CRYSTAL STRUCTURE
DFT CALCULATIONS QUATERNARY CHALCOGENIDES SEMICONDUCTORS VIBRATIONAL SPECTROSCOPY CADMIUM COMPOUNDS COPPER COMPOUNDS ENERGY GAP INFRARED SPECTROSCOPY INORGANIC COMPOUNDS SELENIUM COMPOUNDS WIDE BAND GAP SEMICONDUCTORS CRYSTALS STRUCTURES DENSITY FUNCTIONALS DENSITY-FUNCTIONAL CALCULATIONS DENSITY-FUNCTIONAL METHODS ORTHORHOMBIC SYSTEMS QUATERNARY CHALCOGENIDES SPACE GROUPS STRUCTURE STABILITY SYNTHESISED UNIT CELL PARAMETERS CRYSTAL STRUCTURE |
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| Описание |
EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K. © 2023 by the authors.
89-DON (3; Tyumen region; Ministry of Education and Science of the Russian Federation, Minobrnauka: FEUZ-2023-0017 This research was funded by the Tyumen Oblast Government as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3). The work was supported by The Ministry of Science and Higher Education of the Russian Federation, project, No. FEUZ-2023-0017. |
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| Дата |
2024-04-05T16:16:48Z
2024-04-05T16:16:48Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Grigoriev, MV, Ruseikina, AV, Chernyshev, VA, Oreshonkov, AS, Garmonov, AA, Molokeev, MS, Locke, RJC, Elyshev, AV & Schleid, T 2023, 'Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations', Materials, Том. 16, № 4, 1555. https://doi.org/10.3390/ma16041555
Grigoriev, M. V., Ruseikina, A. V., Chernyshev, V. A., Oreshonkov, A. S., Garmonov, A. A., Molokeev, M. S., Locke, R. J. C., Elyshev, A. V., & Schleid, T. (2023). Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations. Materials, 16(4), [1555]. https://doi.org/10.3390/ma16041555 1996-1944 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85149177274&doi=10.3390%2fma16041555&partnerID=40&md5=e4629942abaff8857492f96648d7986e https://www.mdpi.com/1996-1944/16/4/1555/pdf?version=1676274331 http://elar.urfu.ru/handle/10995/130245 10.3390/ma16041555 85149177274 000940721100001 |
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| Язык |
en
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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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application/pdf
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| Издатель |
MDPI
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| Источник |
Materials
Materials |
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