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Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory

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Abstract

We have measured the pressure-induced change in the lattice dynamics of diaspore, α-AlO(OH), by in situ Raman spectroscopy up to 25 GPa. The spectra are evaluated by density functional perturbation theory-based atomistic model calculations. The assignment of calculated to experimentally observed Raman bands is based on the calculation of Raman intensities. We discuss the accuracy of the approach employed for these calculations and explain the relative magnitudes of mode Grüneisen parameters.

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Acknowledgments

The computations have been performed on computers of the "Center for Scientific Computing" of the Goethe-Universität Frankfurt. The authors thank CONACYT-DFG (grant number J000.309/2009 and 444 MEX-113/39/0-1) for financial support.

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Authors and Affiliations

  1. Centro de Investigación Científica y de Educación Superior de Ensenada, Carretera Ensenada-Tijuana No. 3918, C.P. 22860, Ensenada, BC, Mexico

    Roberto E. San Juan-Farfán

  2. Institut fur Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438, Frankfurt a.M., Germany

    Lkhamsuren Bayarjargal, Björn Winkler & Eiken Haussühl

  3. Centro de Nanociencia y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana-Ensenada Apdo. Postal, 356, C.P. 22800, Ensenada, BC, Mexico

    Miguel Avalos-Borja

  4. IPICYT/Div. de Materiales Avanzados/LINAN, San Luis Potosí, S.L.P., Mexico

    Miguel Avalos-Borja

  5. Rutherford-Appleton Laboratory, Building R3, Chilton, Didcot, Oxfordshire, OX11 0QX, UK

    Keith Refson

  6. Accelrys, 334 Cambridge Science Park, Cambridge, CB4 0WN, UK

    Victor Milman

Authors
  1. Roberto E. San Juan-Farfán
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  2. Lkhamsuren Bayarjargal
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  3. Björn Winkler
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  4. Eiken Haussühl
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  5. Miguel Avalos-Borja
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  6. Keith Refson
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  7. Victor Milman
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Corresponding author

Correspondence to Björn Winkler.

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San Juan-Farfán, R.E., Bayarjargal, L., Winkler, B. et al. Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory. Phys Chem Minerals 38, 693–700 (2011). https://doi.org/10.1007/s00269-011-0442-3

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  • DOI: https://doi.org/10.1007/s00269-011-0442-3

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