Electronic States and Adsorbate-Induced Photoemission Structure on the Pd(111) Surface

The electronic structure of the Pd(111) surface is calculated using a recently developed mixed-basis pseudopotential method. Fully self-consistent results, including surface states, work function, local densities of states, and electronic charge densities, are presented. The commonly observed adsorbate-induced changes in $d$-band structure in the photoemission spectra are interpreted in terms of the surface states. An $s-p$—like intrinsic surface-state band similar to the one observed on Cu(111) is also predicted.