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

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

doi:https://doi.org/10.5194/ejm-34-627-2022

Articles | Volume 34, issue 6

https://doi.org/10.5194/ejm-34-627-2022

© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/ejm-34-627-2022

© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 34, issue 6

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

Supplement

https://doi.org/10.5194/ejm-34-627-2022-supplement

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

Short summary

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