Experimental and theoretical study of the vibrational properties of diaspore (α-AlOOH)

Simon Delattre, Etienne Balan, Michele Lazzeri, Marc Blanchard, Maxime Guillaumet, Olivier Beyssac, Eiken Haussühl, Björn Winkler, Ekhard K.H. Salje, Georges Calas

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

Vibrational properties of diaspore, α-AlOOH, have been re-investigated using room-temperature single-crystal Raman spectroscopy and low-temperature powder infrared (IR) transmission spectroscopy. First-principles harmonic calculations based on density functional theory provide a convincing assignment of the major Raman peaks and infrared absorption bands. The large width of the Raman band related to OH stretching modes is ascribed to mode-mode anharmonic coupling due to medium-strength H-bonding. Additional broadening in the powder IR spectrum arises from depolarization effects in powder particles. The temperature dependence of the IR spectrum provides a further insight into the anharmonic properties of diaspore. Based on their frequency and temperature behavior, narrow absorption features at ~2,000 cm -1 and anti-resonance at ~2,966 cm -1 in the IR spectrum are interpreted as overtones of fundamental bending bands.

Original languageEnglish (US)
Pages (from-to)93-102
Number of pages10
JournalPhysics and Chemistry of Minerals
Volume39
Issue number2
DOIs
StatePublished - Feb 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Geochemistry and Petrology

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