Physics of the Be(0001) surface core-level spectrum

Abstract

First-principles calculations for slabs as many as 13 layers thick show that the three surface core-level features observed on Be(0001) correspond to core-electron ionizations in its three outermost atomic layers. The calculations also imply that the experimental peak identified with core ionization in the bulk is a composite; theoretical core-ionization potentials for the fourth and deeper layers differ by as much as 90 meV. The sign and surprisingly large magnitudes of the Be(0001) surface core-level shifts (SCLS's) are attributed to unusually large surface-state contributions to the three outer layers' local densities of states. Both initial- and final-state effects are substantial in the SCLS's, and their contributions are additive.