PARTIAL-WAVE SUMMATIONS IN ATOMIC-SPHERE SURFACE CALCULATIONS

Using a simple model, it is demonstrated that 1=3 partial waves contri bute significantly to the description of the exponentially decaying ch arge distribution at metal surfaces calculated within the atomic-spher e approximation. Despite a partially compensating error in the calcula ted Fermi level, truncating at 1=2 overestimates calculated work funct ions by up to 0.7 eV or 15%, while trends are well established. The be tter converged results improve agreement with experiment for the late- row metals, but generally result in poorer agreement for the bcc trans ition metals.