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  • Evaluation of van der Waals density functionals for layered materials

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    Gould165354-Accepted.pdf (552.5Kb)
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    Version of Record (VoR)
    Author(s)
    Tawfik, Sherif Abdulkader
    Gould, Tim
    Stampfl, Catherine
    Ford, Michael J
    Griffith University Author(s)
    Gould, Tim J.
    Year published
    2018
    Metadata
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    Abstract
    In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman, J. Phys.: Condens. Matter 24, 424218 (2012)JCOMEL0953-898410.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other ...
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    In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman, J. Phys.: Condens. Matter 24, 424218 (2012)JCOMEL0953-898410.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.
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    Journal Title
    Physical Review Materials
    Volume
    2
    Issue
    3
    DOI
    https://doi.org/10.1103/PhysRevMaterials.2.034005
    Copyright Statement
    © 2018 American Physical Society. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal's website for access to the definitive, published version.
    Subject
    Nanomaterials
    Science & Technology
    Technology
    Materials Science, Multidisciplinary
    Materials Science
    APPROXIMATION
    Publication URI
    http://hdl.handle.net/10072/388572
    Collection
    • Journal articles

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