Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation
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Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation
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| Автор |
Ryumshin, V. S.
Chernyshev, V. A. |
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| Тематика |
AB INITIO
DENSITY FUNCTIONAL THEORY GERMANATES PHONON SPECTRUM |
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| Описание |
Abstract: The crystal structure, phonon spectrum, and elastic constants of a series of rare-earth germanates (including yttrium germanate R2Ge2O7 (R = Tb–Lu, Y)) with a tetragonal structure have been ab initio calculated within the density functional theory. The frequencies and types of fundamental vibrations and the intensities of IR and Raman modes are determined. The degrees of participation of ions in each mode are determined by analyzing the displacement vectors obtained as a result of the ab initio calculations. The calculations have been performed for the first time; there are no corresponding experimental data for the entire series of compounds (except for the IR and Raman spectra of yttrium germanate). The performed calculations made it possible to interpret and supplement the known data in the literature on IR and Raman spectra of yttrium germanate Y2Ge2O7. © 2021, Pleiades Publishing, Ltd.
Ministry of Education and Science of the Russian Federation, Minobrnauka, (FEUZ-2020-0054) This study was supported by the Ministry of Science and Higher Education of the Russian Federation (project no. FEUZ-2020-0054). |
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| Дата |
2024-04-08T11:07:07Z
2024-04-08T11:07:07Z 2022 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Ryumshin, VS & Chernyshev, VA 2021, 'Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation', Physics of the Solid State, Том. 63, № 6, стр. 904-913. https://doi.org/10.1134/S1063783421060196
Ryumshin, V. S., & Chernyshev, V. A. (2021). Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation. Physics of the Solid State, 63(6), 904-913. https://doi.org/10.1134/S1063783421060196 1063-7834 Final All Open Access; Green Open Access https://arxiv.org/pdf/2301.12196 https://arxiv.org/pdf/2301.12196 http://elar.urfu.ru/handle/10995/131408 47543784 10.1134/S1063783421060196 85121371627 000732038700019 |
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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 |
Pleiades journals
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| Источник |
Physics of the Solid State
Physics of the Solid State |
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