Ab initio work function of elemental metals

H. L. Skriver and N. M. Rosengaard
Phys. Rev. B 45, 9410 – Published 15 April 1992
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Abstract

We have used a recently developed self-consistent Green’s-function technique based on tight-binding linear-muffin-tin-orbital theory to calculate the work function for the close-packed surfaces of 37 elemental metals. The results agree with the limited experimental data obtained from single crystals to within 15%, and they explain the smooth behavior of the polycrystalline data as a function of atomic number.

  • Received 21 November 1991

DOI:https://doi.org/10.1103/PhysRevB.45.9410

©1992 American Physical Society

Authors & Affiliations

H. L. Skriver and N. M. Rosengaard

  • Laboratory of Applied Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 45, Iss. 16 — 15 April 1992

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