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1 Kristallographie/Institut für Geowissenschaften, Olshausenstr. 40, D-24098 Kiel, Germany
2 Molecular Simulations Inc., The Quorum, Barnwell Road, Cambridge, CB5 8RE, UK
3 Dept of Earth Sciences, University of Manchester, Oxford Road, Manchester, M13 9PL, UK
4 TCM Group, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, UK
* corresponding author. E-mail: bjoern{at}min.uni-kiel.de
The bulk modulus of diaspore, 
-AlOOH, has been obtained from density functional theory based calculations. The value obtained, B = 148 GPa, is consistent with that previously obtained from elastic constant measurements, but in strong disagreement with values derived from high pressure x-ray diffraction experiments. A Mulliken bond population analysis of the electronic structure implies that the Al-O bonds are significantly covalent, in contrast to findings based on an earlier x-ray diffraction study. On compression, the main change is the increase in the hydrogen-bond strength.
Key-words: diaspore, AlOOH, high pressure, density functional theory.
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