@article{fdi:010060471,
  title = {{F}irst-principles study of {OH} defects in zircon},
  author = {{B}alan, {E}tienne and {Y}i, {H}. {H}. and {B}lanchard, {M}.},
  editor = {},
  language = {{ENG}},
  abstract = {{T}he infrared spectroscopic properties of selected {OH} defects in zircon are investigated by first-principles calculations. {T}he explicit treatment of the coupled nature of {OH} motions in the stretching modes, together with the calculation of the intensity and polarization of absorption bands, makes it possible to directly compare theoretical and experimental data. {T}he bands observed at 3,420 cm(-1) (polarization parallel to c axis) and 3,385 cm(-1) (polarization perpendicular to c axis) in natural and synthetic samples correspond to the {IR}-active vibrational modes of the hydrozircon defect, that is, fully protonated {S}i vacancy. {T}he broad band observed at 3,515 cm(-1) in the spectrum of zircon crystals grown in {F}-rich environments is consistent with the occurrence of composite ({OH},{F}) tetrahedral defects. {C}alculations also show that the band observed at 3,200 cm(-1) in the spectrum of synthetic undoped samples can be ascribed to fully protonated {Z}r vacancies. {T}he theoretical values of integrated absorption coefficients indicate that general correlations can be reasonably used to determine the concentration of {OH} groups in zircon.},
  keywords = {{Z}ircon ; {OH} defects ; {IR} spectroscopy ; ab initio calculations},
  booktitle = {},
  journal = {{P}hysics and {C}hemistry of {M}inerals},
  volume = {40},
  numero = {7},
  pages = {547--554},
  ISSN = {0342-1791},
  year = {2013},
  DOI = {10.1007/s00269-013-0591-7},
  URL = {https://www.documentation.ird.fr/hor/fdi:010060471},
}