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  • Effects of a finite Dirac cone on the dispersion properties of graphite

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    Author(s)
    Gould, Tim
    Dobson, John F
    Lebegue, S
    Griffith University Author(s)
    Dobson, John F.
    Gould, Tim J.
    Year published
    2013
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    Abstract
    In a Letter by Leb觵e et al. Phys. Rev. Lett. 105 196401 (2010) describing benchmark ab initio adiabatic connection, fluctuation dissipation calculations under the random-phase approximation (ACFD-RPA) of graphite, it was demonstrated that the dispersion energy of uniaxially stretched graphite obeyed a van der Waals power law of the form UvdW=-C3D-3 where D is the interlayer distance, in agreement with earlier theoretical models. However, the coefficient was found to be 0.125 eVų/atom in the calculations compared to 0.80 eVų/atom predicted by the theoretical models. In this work, we show that much of this discrepancy can be ...
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    In a Letter by Leb觵e et al. Phys. Rev. Lett. 105 196401 (2010) describing benchmark ab initio adiabatic connection, fluctuation dissipation calculations under the random-phase approximation (ACFD-RPA) of graphite, it was demonstrated that the dispersion energy of uniaxially stretched graphite obeyed a van der Waals power law of the form UvdW=-C3D-3 where D is the interlayer distance, in agreement with earlier theoretical models. However, the coefficient was found to be 0.125 eVų/atom in the calculations compared to 0.80 eVų/atom predicted by the theoretical models. In this work, we show that much of this discrepancy can be explained by the false assumption in the theoretical model that the Dirac cones extend infinitely rather than being confined to a finite-energy range, as in the numerical RPA work. We develop an improved model that takes into account this finite range via an imposed cutoff energy on transitions, and show that the dispersion energy is better represented by UvdW譃3D-3[2/patan(D/Dc+?)] where C3=0.38 eVų/atom and Dc and ? depend on the finite-energy cutoff. This is of the same form as previously predicted for D?8, but gives much better agreement with the ACFD-RPA results for appropriate values of the energy cutoff at intermediate layer spacings. The modified dispersion law will be important in the development of robust, general models of the interlayer graphitic potential.
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    Journal Title
    Physical Review B: Condensed Matter and Materials Physics
    Volume
    87
    Issue
    16
    DOI
    https://doi.org/10.1103/PhysRevB.87.165422
    Copyright Statement
    © 2013 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
    Physical sciences
    Chemical sciences
    Engineering
    Publication URI
    http://hdl.handle.net/10072/55372
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    • Journal articles

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