Self-consistent studies of d holes and d -band narrowing in a Cu (001) monolayer

We report results of the first ab initio self-consistent (SC) calculations of the electronic structure of a Cu (001) monolayer using the newly developed numerical-basis-set linear-combination-of-atomic-orbitals method for thin films. The d holes found in the non-SC calculations of Cooper, and in those reported here, are not found to exist when the calculations are carried to self-consistency. The calculated narrowing of the d-band width of the monolayer relative to the bulk is consistent with several photoemission experiments.