Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation

The structural properties of graphite, such as the interlayer equilibrium distance, the elastic constant, and the net layer binding energy, are obtained using the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation. Excellent agreement is found with the available e...

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Bibliographic Details
Published in:Physical review letters 2010-11, Vol.105 (19), p.196401-196401, Article 196401
Main Authors: Lebègue, S, Harl, J, Gould, Tim, Angyán, J G, Kresse, G, Dobson, J F
Format: Article
Language:English
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Summary:The structural properties of graphite, such as the interlayer equilibrium distance, the elastic constant, and the net layer binding energy, are obtained using the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation. Excellent agreement is found with the available experimental data; however, our computed binding energy of 48 meV per atom is somewhat smaller than the one obtained by quantum Monte Carlo methods. The asymptotic behavior of the interlayer dispersion interaction, previously derived from analytic approximations, is explicitly demonstrated to follow a d-3 behavior at very large distances.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.105.196401