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Kohn-Sham Exchange Potential for a Metallic Surface

C. M. Horowitz·C. R. Proetto·S. Rigamonti
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Abstract

The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange and correlation. Exact results are provided for the exchange component, for a jellium metal-vacuum interface, in a slab geometry. The Kohn-Sham exact-exchange potential $V_{x}(z)$ has been generated by using the Optimized Effective Potential method, through an accurate numerical solution, imposing the correct boundary condition. It has been proved analytically, and confirmed numerically, that $V_{x}(z\to \infty)\to - e^{2}/z$; this conclusion is not affected by the inclusion of correlation effects. Also, the exact-exchange potential develops a shoulder-like structure close to the interface, on the vacuum side. The issue of the classical image potential is discussed.

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C. M. Horowitz, C. R. Proetto, S. Rigamonti. 2006-07-05. Kohn-Sham Exchange Potential for a Metallic Surface. https://doi.org/10.1103/physrevlett.97.026802

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