Jellium work function for all electron densities
- 15 December 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 38 (17) , 12228-12232
- https://doi.org/10.1103/physrevb.38.12228
Abstract
The work function and surface energy of jellium have been calculated for low (=12), metallic (2≤≤6), and high (0.5≤≤2) bulk electron densities. As the density increases, the work function peaks at 3.8 eV (=1.7), minimizes at 3.6 eV (=0.9, a density higher than that of metastable metallic hydrogen), peaks again at 3.7 eV (=0.6), and finally drops toward a high-density limit around 2.0 eV (→0). The self-consistent calculations, which employ an accurate electron-gas exchange-correlation energy within the local-density approximation, are numerically challenging at high densities. Exchange-only calculations, which display the same double-peaked density dependence, are also reported. The high-density limits for the work function with and without correlation (2.0 and 1.0 eV, respectively) have been estimated in two ways: (1) from an extension of Peuckert’s argument, and (2) from the Thomas-Fermi-Dirac-Gombas approximation.
Keywords
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