دورية أكاديمية
Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations
| العنوان: | Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations |
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| المؤلفون: | Ruth Pulido, Nelson Naveas, Raúl J. Martin-Palma, Fernando Agulló-Rueda, Victor R. Ferró, Jacobo Hernández-Montelongo, Gonzalo Recio-Sánchez, Ivan Brito, Miguel Manso-Silván |
| المصدر: | Materials, Vol 15, Iss 18, p 6237 (2022) |
| بيانات النشر: | MDPI AG, 2022. |
| سنة النشر: | 2022 |
| المجموعة: | LCC:Technology LCC:Electrical engineering. Electronics. Nuclear engineering LCC:Engineering (General). Civil engineering (General) LCC:Microscopy LCC:Descriptive and experimental mechanics |
| مصطلحات موضوعية: | Li2MnO3, DFT, DFPT, Raman spectroscopy, IR spectroscopy, Technology, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Engineering (General). Civil engineering (General), TA1-2040, Microscopy, QH201-278.5, Descriptive and experimental mechanics, QC120-168.85 |
| الوصف: | The layer-structured monoclinic Li2MnO3 is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li2MnO3 powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Density Approximation (LDA), we carried out a DFT study of the crystal structure and electronic properties of Li2MnO3. Finally, we calculated the vibrational properties using Density Functional Perturbation Theory (DFPT). Our results show that simulated IR and Raman spectra agree well with the observed phonon structure. Additionally, the IR and Raman theoretical spectra show similar features compared to the experimental ones. This research is useful in investigations involving the physicochemical characterization of Li2MnO3 material. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 15186237 1996-1944 |
| Relation: | https://www.mdpi.com/1996-1944/15/18/6237; https://doaj.org/toc/1996-1944 |
| DOI: | 10.3390/ma15186237 |
| URL الوصول: | https://doaj.org/article/9f02be6e64614f7aa511c5afd1376737 |
| رقم الأكسشن: | edsdoj.9f02be6e64614f7aa511c5afd1376737 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 15186237 19961944 |
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| DOI: | 10.3390/ma15186237 |