Articles | Volume 32, issue 5
Eur. J. Mineral., 32, 457–467, 2020
https://doi.org/10.5194/ejm-32-457-2020
Eur. J. Mineral., 32, 457–467, 2020
https://doi.org/10.5194/ejm-32-457-2020

Research article 11 Sep 2020

Research article | 11 Sep 2020

Theoretical infrared spectra of OH defects in corundum (α-Al2O3)

Etienne Balan

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Cited articles

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, 2007. 
Balan, E., Refson, K., Blanchard, M., Delattre, S., Lazzeri, M., Ingrin, J., Mauri, F., Wright, K., and Winkler, B.: Theoretical infrared absorption coefficient of OH groups in minerals, Am. Mineral., 93, 950–953, https://doi.org/10.2138/am.2008.2889, 2008. 
Balan, E., Blanchard, M., Lazzeri, M., and Ingrin, J.: Theoretical Raman spectrum and anharmonicity of tetrahedral OH defects in hydrous forsterite, Eur. J. Mineral., 29, 201–212, https://doi.org/10.1127/ejm/2017/0029-2599, 2017. 
Balan, E., Paulatto, L., Liu, J., and Ingrin, J.: Low-temperature infrared spectrum and atomic-scale structure of hydrous defects in diopside, Eur. J. Mineral., submitted, 2020. 
Baroni, S., de Gironcoli, S., Dal Corso, A., and Giannozzi, P.: Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Physics, 73, 515–561, https://doi.org/10.1103/RevModPhys.73.515, 2001. 
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Short summary
Corundum is an important oxide mineral which can contain low amounts of hydrogen-bearing structural defects. These defects are observed by infrared spectroscopy, but their atomic-scale geometry is still uncertain. Here, a theoretical approach makes it possible to relate most of the observed infrared bands to specific atomic configurations, highlighting the key role of other chemical impurities and defect clustering in the high-temperature incorporation of hydrogen in corundum.