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Crystal structure optimisation using an auxiliary equation of state


Reference:

Jackson, A. J., Skelton, J. M., Hendon, C. H., Butler, K. T. and Walsh, A., 2015. Crystal structure optimisation using an auxiliary equation of state. Journal of Chemical Physics, 143 (18), 184101.

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    Official URL:

    http://dx.doi.org/10.1063/1.4934716

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    Abstract

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other 'beyond' density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation, and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS and ZnTe using nine density functionals, and applied to the quaternary semiconductor Cu$_{2}$ZnSnS$_{4}$ and the magnetic metal-organic framework HKUST-1.

    Details

    Item Type Articles
    CreatorsJackson, A. J., Skelton, J. M., Hendon, C. H., Butler, K. T. and Walsh, A.
    DOI10.1063/1.4934716
    Related URLs
    URLURL Type
    http://dx.doi.org/10.6084/m9.figshare.1468388Author
    Uncontrolled Keywordscond-mat.mtrl-sci
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    EPSRC Centre for Doctoral Training in Statistical Mathematics (SAMBa)
    RefereedYes
    StatusPublished
    ID Code47805

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