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Articles | Volume 34, issue 6
https://doi.org/10.5194/ejm-34-627-2022
https://doi.org/10.5194/ejm-34-627-2022
Research article
 | 
14 Dec 2022
Research article |  | 14 Dec 2022

Molecular overtones and two-phonon combination bands in the near-infrared spectra of talc, brucite and lizardite

Etienne Balan, Lorenzo Paulatto, Qianyu Deng, Keevin Béneut, Maxime Guillaumet, and Benoît Baptiste

Model code and software

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials (http://www.quantum-espresso.org/) P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch https://doi.org/10.1088/0953-8984/21/39/395502

Optimization algorithm for the generation of ONCV pseudopotentials (http://www.quantum-simulation.org/potentials/sg15_oncv/) M. Schlipf and F. Gygi https://doi.org/10.1016/j.cpc.2015.05.011

Fityk: a general-purpose peak fitting program (https://github.com/wojdyr/fityk) M. Wojdyr https://doi.org/10.1107/S0021889810030499

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Short summary
The near-infrared spectra of hydrous minerals involve OH stretching vibrations, but their...
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