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The Density Functional Theory of Metallic Surfaces

  • Chapter
Electrons in Disordered Metals and at Metallic Surfaces

Part of the book series: NATO Advanced Study Institutes Series ((NSSB,volume 42))

Abstract

Most calculations on clean surfaces and surfaces with chemisorbed atoms or molecules can be divided into two classes . In the first, one constructs a model Hamiltonian, for example for chemi sorption systems the Anderson model |1| is often used. Usually the model is fairly simple and well suited to give a conceptual understanding of important features of the system as well as an indication of the importance of many-body effects |2|. In the second class one uses the density-functional (DF) formalism |3,4| or the Xα method |5|, which can be considered as a special case of the DF for-malism. In this approach, ground-state properties are obtained by solving a Hartree-like equation (Eq. (10) below)

$$ \left\{ { -{{{h^2}} \over {2m}}{\nabla ^2} + {v_{eff}}\left( r \right)} \right\}{\rm{ }}{\psi _v}\left( r \right) = {\varepsilon _v}{\rm{ }}{\psi _v}\left( r \right) $$
((10))

The relative simplicity of this equation makes it possible to use a fairly detailed and specific description of the system, without obtaining an unmanageable problem.

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Authors and Affiliations

  1. Institut für Festkörperforschung, Kernforschungsanlage Jülich, D-5170, Jülich, Germany

    O. Gunnarsson

  2. Institute of Theoretical Physics, S-412 96, Göteborg, Sweden

    O. Gunnarsson

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  1. O. Gunnarsson
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  1. Seminarie voor Theoretische Vaste Stof-en Lage Energie Kernfysica, Rijksuniversiteit-Gent, Ghent, Belgium

    P. Phariseau  & L. Scheire  & 

  2. H. H. Wills Physics Laboratory, University of Bristol, Royal Fort, Tyndall Avenue, Bristol, BS8 1TL, UK

    B. L. Györffy

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Gunnarsson, O. (1979). The Density Functional Theory of Metallic Surfaces. In: Phariseau, P., Györffy, B.L., Scheire, L. (eds) Electrons in Disordered Metals and at Metallic Surfaces. NATO Advanced Study Institutes Series, vol 42. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-3500-9_1

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