Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

Autor(en)

Sebastian Lebegue, Judith Harl, Tim Gould, János G. Angyan, Georg Kresse, John Dobson

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Université Henri-Poincaré (Nancy I), Griffith University

Journal

Physical Review Letters

Band

105

Anzahl der Seiten

4

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.105.196401

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/e9631962-8179-4a4b-8e46-8fb7ab0b5c7c