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    Importance of dispersion in density functional calculations of cesium chloride and its related halides

    193178_97257_PhysRevB.88.054112_1_.pdf (293.9Kb)
    Access Status
    Open access
    Authors
    Zhang, Feiwu
    Gale, Julian
    Uberuaga, B.
    Stanek, C.
    Marks, Nigel
    Date
    2013
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Zhang, F. and Gale, J. D. and Uberuaga, B. P. and Stanek, C. R. and Marks, N. A. 2013. Importance of dispersion in density functional calculations of cesium chloride and its related halides. Physical Review B. 88 (5): pp. 054112-1-054112-7.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.88.054112
    ISSN
    10980121
    Remarks

    ©2013 American Physical Society

    URI
    http://hdl.handle.net/20.500.11937/22730
    Collection
    • Curtin Research Publications
    Abstract

    The ionic compound cesium chloride adopts a cubic crystal structure bearing the same name. However, ab initio electronic structure calculations based on density functional theory methods using generalized gradient approximation functionals do not predict that cesium chloride adopts this phase. In this paper we apply semiempirical methods (density functional theory plus a pairwise dispersion correction) to account for missing van der Waals interactions within cesium chloride. The C6 and R0 dispersion parameters for cesium are established within Grimme's DFT+D2 formalism. Inclusion of the dispersion corrections is found not only to improve the quality of structures in comparison to experiment for all cesium halides, but also leads to the correct prediction of the ground-state phase under ambient conditions.

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