Theoretical investigation of bonding in diaspore

B. Winkler, M. Hytha, C. Pickard, V. Milman, M. Warren, M. Segall

    Research output: Contribution to journalArticlepeer-review


    The bulk modulus of diaspore, α-A1OOH, has been obtained from density functional theory based calculations. The value obtained, β = 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 A1-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.
    Original languageEnglish
    Pages (from-to)343-349
    Number of pages6
    JournalEuropean Journal of Mineralogy
    Issue number2
    Publication statusPublished - 2001


    • AIOOH
    • Density functional theory
    • Diaspore
    • High pressure


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