Non-Local Exchange-Correlation Potential at a Metal Surface From Many-Body Perturbation Theory

A first-principles evaluation of the exchange-correlation potential (V sub xc ) at a metal surface is reported. An integral equation relating (V sub xc ) and the non-local electron self-energy ( Sigma sub xc ) is solved numerically for a free-electron metal surface, with use of a static approximatio...

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Bibliographic Details
Published in:Vacuum 1989-09, Vol.41 (1-3), p.533-534
Main Authors: Eguiluz, A G, Hanke, W, Gies, P, Heinrichsmeier, M
Format: Article
Language:English
Online Access:Get full text
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Summary:A first-principles evaluation of the exchange-correlation potential (V sub xc ) at a metal surface is reported. An integral equation relating (V sub xc ) and the non-local electron self-energy ( Sigma sub xc ) is solved numerically for a free-electron metal surface, with use of a static approximation for Sigma sub xc . The strongly-inhomogeneous nature of the electron density profile at the surface is treated exactly, i.e. without invoking the usual local density approximation. The results for V sub xc has the correct image-like asymptotic behaviour; it derives implicity from a non-local exchange-correlation energy functional. The effect of non-locality on the position of the effective image plane (z sub 0 ) is studied from an analysis of the image tail of V sub xc and also from linear-response theory. The difference in the values of z sub 0 obtained by both emthods for low metallic densities is attributed to electron overlap effects. The effects of V sub xc on image-potential induced surface states are also discussed. Results are given for an Al surface. 10 ref.--AA
ISSN:0042-207X