First-principles evaluation of the surface barrier for a Kohn-Sham electron at a metal surface

Adolfo G. Eguiluz, Martin Heinrichsmeier, Andrzej Fleszar, and Werner Hanke
Phys. Rev. Lett. 68, 1359 – Published 2 March 1992
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Abstract

The popular local-density approximation neglects long-range correlations which, in the presence of the rapid rate of change of the electron density at the surface, lead to observable effects. We evaluate the exchange-correlation potential Vxc for the electron gas-vacuum interface from the knowledge of the electron self-energy Σxc in the GW approximation. The electron-electron correlations built into Σxc automatically produce an imagelike surface barrier. Our result for Vxc is the basis of a nonlocal density-functional calculation of the electronic structure of Al(100) which yields a Rydberg series of image states from first principles.

  • Received 1 October 1991

DOI:https://doi.org/10.1103/PhysRevLett.68.1359

©1992 American Physical Society

Authors & Affiliations

Adolfo G. Eguiluz

  • Department of Physics, Montana State University, Bozeman, Montana 59717

Martin Heinrichsmeier, Andrzej Fleszar, and Werner Hanke

  • Physikalisches Institut, Universität Würburg, 8700 Würzburg, Germany

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Vol. 68, Iss. 9 — 2 March 1992

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