Electronic structure and surface states of Al(001)
- 30 August 1986
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 19 (24), L539-L543
- https://doi.org/10.1088/0022-3719/19/24/003
Abstract
The electronic structure of the Al(001) surface is calculated fully self-consistently using an LAPW method in the surface region with an embedding potential to describe the effect of the substrate. This is the first self-consistent calculation for a real Al(001) surface, in contrast to a slab or slab superlattice. A work function of 4.5 eV is obtained, to be compared with an experimental value of 4.4 eV. At Gamma the surface state lies at the bottom of the band gap, in agreement with photo-emission experiments. Broadening the surface state and its adjacent band edge gives the observed asymmetric lineshape.Keywords
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