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Density functional theory of metal surface properties
Author(s) -
Raykov B.
Publication year - 1983
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.2221190150
Subject(s) - jellium , density functional theory , surface (topology) , kinetic energy , work function , dipole , electron , orbital free density functional theory , metal , exponential function , space (punctuation) , work (physics) , electron density , function (biology) , chemistry , computational chemistry , atomic physics , physics , hybrid functional , quantum mechanics , mathematics , geometry , mathematical analysis , linguistics , organic chemistry , philosophy , evolutionary biology , biology
A new functional is proposed for the surface kinetic energy of an electron gas. It is a sum of the kinetic energies of two parts of the space — close to and far from the jellium surface. The decrease of the electron density is approximated by an exponential function. The values of the surface energies and surface dipole barriers thus obtained are close to those of Lang and Kohn. The errors of the method lie between those of the functional of Smith and of the functional of Ma and Sahni. The electron work function of five alkali metals is calculated and very good agreement with the experiment is found.