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Vibrational properties of monoclinic CoTeO4статья
- Авторы: Pramanik P., Eder F., Weil M., Ivanov S.A., Maltoni P., Miletich R., Edvinsson T., Mathieu R.
- Журнал: Physical Review B
- Том: 110
- Год издания: 2024
- Издательство: American Physical Society
- Местоположение издательства: United States
- Первая страница: 054104
- Последняя страница: 054115
- DOI: 10.1103/PhysRevB.110.054104
- Аннотация: The vibrational properties of monoclinic dirutile-type CoTeO4 (space group P21/c) were investigated by meansof Raman and infrared (IR) spectroscopy on stoichiometric single crystals and theoretical density-functionaltheory (DFT) calculations. Experimental in situ investigations under pressure and temperature variations up to10.1 GPa and 750 K confirmed the singular phase stability of the monoclinic lattice and the absence of anystructural transition. The IR spectra exhibit modes that are not observed in the Raman spectra, thus offering acomprehensive understanding of the vibrational behavior of the title compound. The symmetry and degeneracyof modes and their contributions to the overall vibrational spectrum of CoTeO4 were analyzed using group theory.DFT calculations were performed both on a cluster level and based on the crystal structure of monoclinic CoTeO4in order to gain further insights into the vibrational properties. The calculated vibrational frequencies and modeswere compared with the experimental data, allowing for a detailed investigation of the lattice dynamics andthe nature of the vibrational modes in CoTeO4, and are corroborated with the analytical Wilson’s F-G matrixmethod. These findings provide fundamental insights into the crystal symmetry and lattice dynamics of CoTeO4.The results are discussed and compared to those of isoformular systems.
- Добавил в систему: Иванов Сергей Александрович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | PhysRevB.110CoTeO4.pdf | 1,5 МБ | 11 ноября 2024 [Sergey_Alexandrovich_Ivanov] |