Theoretical OH stretching  vibrations in dravite

Fuchs, Yves; Fourdrin, Chloé; Balan, Etienne

doi:https://doi.org/10.5194/ejm-34-239-2022

Articles | Volume 34, issue 2

https://doi.org/10.5194/ejm-34-239-2022

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

https://doi.org/10.5194/ejm-34-239-2022

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

Articles | Volume 34, issue 2

Research article

|

13 Apr 2022

Research article |

| 13 Apr 2022

Theoretical OH stretching vibrations in dravite

Yves Fuchs, Chloé Fourdrin, and Etienne Balan

Supplement

https://doi.org/10.5194/ejm-34-239-2022-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

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data (https://jp-minerals.org/vesta/en/) K. Momma and F. Izumi https://doi.org/10.1107/S0021889811038970

Short summary

Information about the local structure of tourmaline-group minerals can be obtained from the characteristic OH stretching bands in their vibrational spectra. However, their assignment to specific atomic-scale environments is debated. We address this question theoretically by investigating a series of dravite models. Our results support a local role of cationic occupancies in determining the OH stretching frequencies and bring constraints for the interpretation of the vibrational spectra.