Effect of Fe–Fe interactions and <i>X</i>-site vacancy ordering on the OH-stretching spectrum of foitite

Balan, Etienne; Radtke, Guillaume; Fourdrin, Chloé; Paulatto, Lorenzo; Horn, Heinrich A.; Fuchs, Yves

doi:https://doi.org/10.5194/ejm-35-105-2023

Articles | Volume 35, issue 1

https://doi.org/10.5194/ejm-35-105-2023

© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Probing the Earth: spectroscopic methods applied to...

https://doi.org/10.5194/ejm-35-105-2023

© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 35, issue 1

Research article

|

16 Feb 2023

Research article |

| 16 Feb 2023

Effect of Fe–Fe interactions and X-site vacancy ordering on the OH-stretching spectrum of foitite

Etienne Balan, Guillaume Radtke, Chloé Fourdrin, Lorenzo Paulatto, Heinrich A. Horn, and Yves Fuchs

Supplement

https://doi.org/10.5194/ejm-35-105-2023-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://crystalmaker.com/, https://jp-minerals.org/vesta/en/) K. Momma and F. Izumi https://doi.org/10.1107/S0021889811038970

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

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Assignment of OH-stretching bands to specific atomic-scale environments in tourmaline is still debated, which motivates detailed theoretical studies of their vibrational properties. We have theoretically investigated the OH-stretching spectrum of foitite, showing that specific OH bands observed in the vibrational spectra of iron-rich and Na-deficient tourmalines are affected by the magnetic configuration of iron ions and X-site vacancy ordering.