Electronic states for the Al overlayer on the Si (111) surface

Calculations are iteratively carried out for the overlayer of Al chemisorbed on the Si (111) surface using extended Hückel theory. The total, local, and orbital densities of states are presented for threefold‐coordinated substitutional and interstitial site chemisorption geometries. It is found that the electronic structure for Al on the Si(111) surface depends strongly on the chemisorption geometries and that the interstitial site geometry presents better agreements with existing spectroscopic experiments.