Theory of Metal Surfaces: Charge Density and Surface Energy

N. D. Lang and W. Kohn
Phys. Rev. B 1, 4555 – Published 15 June 1970
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Abstract

The first part of this paper deals with the jellium model of a metal surface. The theory of the inhomogeneous electron gas, with local exchange and correlation energies, is used. Self-consistent electron density distributions are obtained. The surface energy is found to be negative for high densities (rs2.5). In the second part, two corrections to the surface energy are calculated which arise when the positive background model is replaced by a pseudopotential model of the ions. One correction is a cleavage energy of a classical neutralized lattice, the other an interaction energy of the pseudopotentials with the electrons. Both of these corrections are essential at higher densities (rs4). The resulting surface energy is in semiquantitative agreement with surface-tension measurements for eight simple metals (Li, Na, K, Rb, Cs, Mg, Zn, Al), typical errors being about 25%. For Pb there is a serious disagreement.

  • Received 28 January 1970

DOI:https://doi.org/10.1103/PhysRevB.1.4555

©1970 American Physical Society

Authors & Affiliations

N. D. Lang* and W. Kohn

  • Department of Physics, University of California, San Diego, La Jolla, California 92037

  • *Present address: IBM Watson Laboratory, Columbia University, New York, New York 10025.

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Vol. 1, Iss. 12 — 15 June 1970

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