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A Theoretical Investigation of the Epitaxial Relationship of Al/AlAs(001)

The epitaxial relationship between Al thin films and AlAs(001) substrate is investigated theoretically, using cohesive energy calculations based on empirical interatomic potentials. The planar energy difference between Al(001) and Al(110) is very small (estimated at 26 meV/atom) at the interface between the thin films and a substrate. Modification with a single monolayer of In at the interface dramatically stabilizes Al(001) by an energy difference of 242 meV/atom.