Landolt-Börnstein - Group III Condensed Matter

3.1.2.2 Data on the jellium model

Abstract

In this chapter data are collected from calculations based on the jellium model. The dependence from Wigner-Seitz radius (rs) of important energies of the bulk electronic structure can be recognized from the work function of the uniform-background model (jellium), and its bulk and surface barrier components. Face-dependent electron-density profiles normalized to the mean bulk density for (neutral) surfaces of fcc Al is calculated by the variational self-consistent method. Face dependence of the relaxed surface charge profile left behind at the Al surface by an escaped electron is calculated by the variational self-consistent method. Electron density distribution in the surface region is illustrated. The electron density is normalized to the bulk value. The electron density and the total effective potential seen by an electron were self-consistently calculated. The density-functional theory was applied to calculate the self-consistent electron density distribution and the surface potential at metal surfaces with different electron densities. The surface potential yields the correct long-range image potential, since nonlocal exchange-correlation energy functional is used. Density-functional calculations using the full-potential linearized augmented-plane-wave (FLAPW) film method have been used to compute the effective potential for electrons at different surfaces of Al, Ni, Cu, Ag, and W. FLAPW calculations have also been used to examine the effects of chemisorption on the surface barrier. Barrier parameters obtained by fitting the model barrier potential to the averaged thin-film effective potentials are tabulated. Comparison of the effective potential energy for an electron in the vicinity of jellium surfaces is illustrated.

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Title
3.1.2.2 Data on the jellium model
Book Title
Electronic and Vibrational Properties
In
3.1.2 Data
Book DOI
10.1007/b47750
Chapter DOI
10.1007/10086058_13
Part of
Landolt-Börnstein - Group III Condensed Matter
Volume
24B
Editors
  • G. Chiarotti
  • Authors
  • K. Jakobi
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