Calculations of surface core-level shifts for the lanthanides

Abstract

We report self-consistent surface electronic-structure calculations for metals across the lanthanide series. We have used the self-consistent-field linear muffin-tin orbital method with the atomic-sphere approximation in a ‘‘supercell’’ geometry. The calculations provide values of the surface core-level shifts (SCLS) on the (0001) face for all the hcp lanthanides, which compare well with experimental results. We have confirmed that the trend of the increasing SCLS across the series can be explained by a monotonic decrease in the valence–d-electron count.