Self-consistent Al (111) film calculations

Abstract

We have performed self-consistent linear-combination-of-Gaussian-orbitals calculations for six-layer Al (111) films using the Kohn-Sham exchange and two different forms for the correlation potential. Using the Wigner correlation potential, we obtain a work function of 4.275 eV; this is the first Al calculation in agreement with the experimental value of 4.26 eV. Stretching the six-layer potential to 18 layers, we calculate the energy bands and find several surface states, two of which have not appeared in previous calculations.