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The Journal of Chemical Physics
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Crystal structure optimisation using an auxiliary equation of state

Authors: Adam J. Jackson; Jonathan M. Skelton; Christopher H. Hendon; Keith T. Butler; Aron Walsh;

Crystal structure optimisation using an auxiliary equation of state

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 Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.

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United Kingdom
Related Organizations
Keywords

SOLAR-CELLS, FOS: Physical sciences, Physics, Atomic, Molecular & Chemical, DIFFRACTION, Atomic, Molecular & Chemical, 530, AUGMENTED-WAVE METHOD, 09 Engineering, 510, ENERGY, METAL-ORGANIC FRAMEWORKS, Physical, EXCHANGE, Condensed Matter - Materials Science, Science & Technology, Chemical Physics, 02 Physical Sciences, Chemistry, Physical, DENSITY-FUNCTIONAL APPROXIMATIONS, Physics, Materials Science (cond-mat.mtrl-sci), cond-mat.mtrl-sci, GENERALIZED GRADIENT APPROXIMATION, Chemistry, MOLECULAR-DYNAMICS, Physical Sciences, CU2ZNSNS4, 03 Chemical Sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
23
Top 10%
Top 10%
Top 10%
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