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Accurate and easy method for work function calculations

Authors
Journal
Solid State Communications
0038-1098
Publisher
Elsevier
Publication Date
Volume
30
Issue
2
Identifiers
DOI: 10.1016/0038-1098(79)91152-9
Disciplines
  • Mathematics

Abstract

Abstract The applicability and accuracy of the “displaced-profile change-in-self-consistent-field” (DPΔSCF) formalism for the work function are demonstrated by calculations for the jellium metal surface. The DPΔSCF expression is as easy to evaluate as the usual Koopmans' theorem expression for the work function, but is much more accurate when the electron density is obtained from Rayleigh-Ritz variational calculations of the surface energy. Use of the method in calculations for real metals is indicated.

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