Electronic structure of palladium (100)

Abstract

The electronic structure of palladium (100) is calculated using the self-consistent local orbital method. A work function of 5.0 eV is obtained. A large density of surface states is found that approaches the density found for Ni(100). A new method of displaying the electronic structure is introduced in which the densities of states in a number of small regions of the two-dimensional Brillouin zone are calculated. Plots of these ${\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}_{\ensuremath{\parallel}}$-selected densities of states (DOS) are given for ${\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}_{\ensuremath{\parallel}}$ vectors spanning the $\overline{\ensuremath{\Gamma}}\ensuremath{-}\overline{X}(110)$ and $\overline{\ensuremath{\Gamma}}\ensuremath{-}\overline{M}(100)$ directions. The ${\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}_{\ensuremath{\parallel}}$-selected DOS of the even mirror plane symmetry states were found to be quite different from those of the odd-symmetry states. This gives added importance to the use of polarized light in photoemission. These ${\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}_{\ensuremath{\parallel}}$-selected DOS vary rapidly with ${\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}}_{\ensuremath{\parallel}}$ and with location relative to the surface. There are peaks in the surface plane projection which correspond to surface states. Hopefully the plots will facilitate the experimental identification of surface-state bands in metals.