Theoretical investigation of bonding in diaspore.

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Winkler, B., Hytha, M., Pickard, C., Milman, V., Warren, M. and Segall, M. (2001) Theoretical investigation of bonding in diaspore. European Journal of Mineralogy, 13 (2). pp. 343-349. DOI 10.1127/0935-1221/01/0013-0343.

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Abstract

The bulk modulus of diaspore, alpha -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.

Document Type: Article
Keywords: diaspore AlOOH high pressure density functional theory generalized gradient approximation high-pressure plane-wave electronic-structure total-energy pseudopotentials temperature formalism hydrogen zoisite
Research affiliation: Kiel University
Refereed: No
Date Deposited: 02 Feb 2012 07:33
Last Modified: 23 Sep 2019 22:43
URI: https://oceanrep.geomar.de/id/eprint/16330

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