@article{fdi:010082533,
  title = {{F}irst-principles study of the {OH}-stretching modes of gibbsite},
  author = {{B}alan, {E}tienne and {L}azzeri, {M}. and {M}orin, {G}. and {M}auri, {F}.},
  editor = {},
  language = {{ENG}},
  abstract = {{T}he theoretical infrared ({IR}) and {R}aman spectra of gibbsite [alpha-{A}l({OH})(3)] were computed using ab initio quantum mechanical calculations. {T}he low-frequency dielectric tensor and the {R}aman tensors of gibbsite were determined using linear response theory. {T}he transmission powder {IR} spectrum was found to strongly depend on the shape of the gibbsite particles. {I}n the region of the {OH}-stretching bands, an excellent agreement between theory and experiment was obtained, providing an unambiguous interpretation of the {OH} bands in terms of vibrational modes. {I}n contrast, the assignment of the bands observed at lower frequency is complicated by the significant overlap between neighboring bands together with their sensitivity to particle shape.},
  keywords = {{IR} spectroscopy ; {R}aman spectroscopy ; quantum mechanical calculation ; gibbsite},
  booktitle = {},
  journal = {{A}merican {M}ineralogist},
  volume = {91},
  numero = {1},
  pages = {115--119},
  ISSN = {0003-004{X}},
  year = {2006},
  DOI = {10.2138/am.2006.1922},
  URL = {https://www.documentation.ird.fr/hor/fdi:010082533},
}