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

被引：331

作者：

Lebegue, S. ^{[1
]}

Harl, J. ^{[2
,3
]}

Gould, Tim ^{[4
]}

Angyan, J. G. ^{[1
]}

Kresse, G. ^{[2
,3
]}

Dobson, J. F. ^{[4
]}

机构：

[1] Nancy Univ, Lab Cristallog Resonance Magnet & Modelisat, CNRS, Inst Jean Barriol,CRM2,UMR 7036, F-54506 Vandoeuvre Les Nancy, France

[2] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[3] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

[4] Griffith Univ, Queensland Micro & Nano Technol, Brisbane, Qld 4111, Australia

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 105卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.105.196401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

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页数：4

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