Phonon structure, infra-red and raman spectra of Li2MnO3 by first-principles calculations
Entity
UAM. Departamento de Física Aplicada; UAM. Departamento de Ingeniería QuímicaPublisher
MDPIDate
2022-09-08Citation
10.3390/ma15186237
Materials 15.18 (2022): 6237
ISSN
1996-1944 (print)DOI
10.3390/ma15186237Project
Gobierno de España. PID2020-112770RB-C22Editor's Version
https://doi.org/10.3390/ma15186237Subjects
Crystals Structures; Infra Red; Lithium Recoveries; Monoclinics; Phonon Structures; FísicaRights
© 2022 by the authorsAbstract
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
Files in this item
Google Scholar:Pulido, Ruth
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Naveas, Nelson
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Martín Palma, Raúl José
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Agulló-Rueda, Fernando
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Ferro Fernández, Víctor Roberto
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Hernández-Montelongo, Jacobo
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Recio-Sánchez, Gonzalo
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Brito, Iván
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Manso Silván, Miguel
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