@article{PAR00007804,
  title = {{T}heoretical infrared spectrum of {OH}-defects in forsterite},
  author = {{B}alan, {E}tienne and {I}ngrin, {J}. and {D}elattre, {S}. and {K}ovacs, {I}. and {B}lanchard, {M}.},
  editor = {},
  language = {{ENG}},
  abstract = {{T}he infrared spectroscopic properties of selected defects in forsterite are investigated by first-principles calculations, starting from previously proposed {OH}-incorporation mechanisms. {T}he considered defects include the fully protonated {M}1 vacancy, fully protonated {S}i vacancy (hydrogarnet defect), and protonated {S}i vacancy associated with {T}i incorporation at the {M}1 site ("titanoclinohumite" defect). {O}ur findings establish that the previously proposed models for {M}g and {T}i defects are consistent with the observed infrared spectra. {I}n contrast, a new model of {S}i defect is proposed, based on relative energies, vibrational frequencies, polarization properties and absorption coefficients. {T}he theoretical results emphasize the critical role of the coupled vibration of {OH} groups in the relative intensities of {OH} stretching absorption bands. {I}n contrast integrated absorption coefficients are less affected by coupling. {T}he observed theoretical relation between the integrated absorption coefficient of {OH} defects and vibrational frequencies is consistent with recent experimental data.},
  keywords = {forsterite ; {OH} defects ; {IR} spectroscopy ; ab initio calculations},
  booktitle = {},
  journal = {{E}uropean {J}ournal of {M}ineralogy},
  volume = {23},
  numero = {3},
  pages = {285--292},
  ISSN = {0935-1221},
  year = {2011},
  DOI = {10.1127/0935-1221/2011/0023-2090},
  URL = {https://www.documentation.ird.fr/hor/{PAR}00007804},
}