Crystal structure optimisation using an auxiliary equation of state

Adam J. Jackson, Jonathan M. Skelton, Christopher H. Hendon, Keith T. Butler, Aron Walsh

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162 Downloads (Pure)

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.
Original languageEnglish
Article number184101
JournalJournal of Chemical Physics
Volume143
Issue number18
Early online date9 Nov 2015
DOIs
Publication statusPublished - 14 Nov 2015

Keywords

  • cond-mat.mtrl-sci

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    Supporting data for Rapid Volume Optimisation method

    Jackson, A. (Creator), Skelton, J. (Creator), Hendon, C. H. (Creator), Butler, K. (Creator) & Walsh, A. (Creator), Figshare, 2015

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    Cite this

    Jackson, A. J., Skelton, J. M., Hendon, C. H., Butler, K. T., & Walsh, A. (2015). Crystal structure optimisation using an auxiliary equation of state. Journal of Chemical Physics, 143(18), [184101]. https://doi.org/10.1063/1.4934716