PARTIAL-WAVE SUMMATIONS IN ATOMIC-SPHERE SURFACE CALCULATIONS

Using a simple model, it is demonstrated that 1=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 1=2 overestimates calculated work functions by up to 0.7 eV or 15%, while 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.