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Phys. Rev. B 49 (1994) pp. 14035-14038
Partial wave summations in atomic-sphere surface calculations
Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom
Abstract
Using a simple model it is demonstrated that l=3 partial
waves contribute significantly to the description of the
exponentially
decaying charge distribution at metal surfaces calculated within the
atomic-sphere approximation.
Despite a partially compensating error in the calculated Fermi level,
truncating at l=2 overestimates calculated work functions
by up to 0.7eV or 15%, whilst trends are well established.
The better converged results improve agreement with experiment for
the late-row metals, but generally result in poorer agreement for the
BCC transition metals.