Articles | Volume 33, issue 4
Eur. J. Mineral., 33, 389–400, 2021
https://doi.org/10.5194/ejm-33-389-2021
Eur. J. Mineral., 33, 389–400, 2021
https://doi.org/10.5194/ejm-33-389-2021

Research article 19 Jul 2021

Research article | 19 Jul 2021

First-principles modeling of the infrared spectrum of antigorite

Etienne Balan et al.

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Cited articles

Balan, E.: Theoretical infrared spectra of OH defects in corundum (α-Al2O3), Eur. J. Mineral., 32, 457–467, https://doi.org/10.5194/ejm-32-457-2020, 2020. 
Balan, E., Saitta, A. M., Mauri, F., and Calas, G.: First-principles modeling of the infrared spectrum of kaolinite, Am. Mineral., 86, 1321–1330, https://doi.org/10.2138/am-2001-11-1201, 2001. 
Balan, E., Saitta, A. M., Mauri, F., Lemaire, C., and Guyot, F.: First-principles calculation of the infrared spectrum of lizardite, Am. Mineral., 87, 1286–1290, https://doi.org/10.2138/am-2002-1003, 2002. 
Balan, E., Lazzeri, M., Delattre, S., Meheut, M., Refson, K., and Winkler, B.: Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen- phonon calculations, Phys. Chem. Miner., 34, 621–625, https://doi.org/10.1007/s00269-007-0176-4, 2007. 
Balan, E., Blanchard, M., Hochepied, J.-F., and Lazzeri M.: Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite, Phys. Chem. Miner., 35, 279–285, https://doi.org/10.1007/s00269-008-0221-y, 2008. 
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Short summary
The infrared absorption spectrum of an antigorite sample, an important serpentine-group mineral, is compared to its theoretical counterpart computed at the density functional level. The model reproduces most of the observed bands, supporting their assignment to specific vibrational modes. The results provide robust interpretations of the significant differences observed between the antigorite spectrum and that of lizardite, the more symmetric serpentine variety.