Abstract
In this contribution the exact exchange potential of density functional theory is examined for slabs such as graphene, for which one has a Bravais lattice in the - directions, while the electrons are confined to the finite region in the direction. It is demonstrated analytically that the exact behaves as for . 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 is more pronounced than that of the local density approximation for .
- Received 7 March 2014
- Revised 21 May 2014
DOI:https://doi.org/10.1103/PhysRevB.89.245105
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