Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations

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.

doi:10.3390/ma16041555

Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/130245

Title:	Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations
Authors:	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.
Issue Date:	2023
Publisher:	MDPI
Citation:	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
Abstract:	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.
Keywords:	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
URI:	http://elar.urfu.ru/handle/10995/130245
Access:	info:eu-repo/semantics/openAccess cc-by
License text:	https://creativecommons.org/licenses/by/4.0/
SCOPUS ID:	85149177274
WOS ID:	000940721100001
PURE ID:	36038747
ISSN:	1996-1944
DOI:	10.3390/ma16041555
Sponsorship:	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.
Appears in Collections:	Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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