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Kohn-Sham Exchange Potential for a Metallic Surface | | C. M. Horowitz
; C. R. Proetto
; S. Rigamonti
; | | Date: |
5 Jul 2006 | | Subject: | Other | | 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 $V_{x}(z o infty) o - e^{2}/z$; 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. | | Source: | arXiv, cond-mat/0607112 | | Other source: | [GID 430054] pmid16907472 | | Services: | Forum | Review | PDF | Favorites | |
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