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Simple Non‐Local Calculation of Jellium Metal Surface Properties
Author(s) -
Kiejna A.
Publication year - 1981
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221050116
Subject(s) - jellium , work (physics) , kinetic energy , work function , surface (topology) , function (biology) , physics , simple (philosophy) , surface energy , local density approximation , electron , chemistry , metal , atomic physics , thermodynamics , quantum mechanics , density functional theory , mathematics , geometry , organic chemistry , philosophy , epistemology , evolutionary biology , biology
The gradient expansion for the kinetic, exchange, and correlation energy contributions to the surface energy and work function of jellium metals is investigated. For the gradient correction of the exchange‐correlation the coefficient given by Geldart and Rasolt and the first gradient coefficient of Gupta and Singwi are used. The surface energy is determined from the variational principle for the energy, using parametrized trial functions for the electron density. The calculated surface energies are in agreement with some other nonlocal calculations. The work functions are calculated both, from the classical expression of Lang and Kohn and from less density‐profile‐sensitive expression. The calculated values of the work functions are in excellent agreement with the results of Lang and Kohn.