Asymptotic behavior of exact exchange potential of slabs

E. Engel
Phys. Rev. B 89, 245105 – Published 5 June 2014

Abstract

In this contribution the exact exchange potential vx of density functional theory is examined for slabs such as graphene, for which one has a Bravais lattice in the x-y directions, while the electrons are confined to the finite region LzL in the z direction. It is demonstrated analytically that the exact vx behaves as e2/z for zL. This result extends the corresponding statement of Horowitz, Proetto, and Rigamonti [Phys. Rev. Lett. 97, 026802 (2006)] for jellium slabs to slabs with arbitrary periodic density distributions. Application of the exact exchange to a Si(111) slab (within the Krieger-Li-Iafrate approximation) indicates that the corrugation of the exact vx is more pronounced than that of the local density approximation for vx.

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  • Received 7 March 2014
  • Revised 21 May 2014

DOI:https://doi.org/10.1103/PhysRevB.89.245105

©2014 American Physical Society

Authors & Affiliations

E. Engel

  • Center for Scientific Computing, J.W. Goethe-Universität Frankfurt, Max-von-Laue-Str. 1, D-60438 Frankfurt/Main, Germany

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Issue

Vol. 89, Iss. 24 — 15 June 2014

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