Abstract
First-principles pseudopotential total-energy and force calculations have been used to study the $\mathrm{Si}(111)\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$-Al surface. A new adatom model of this reconstruction is proposed wherein each Al adatom sits in a threefold-symmetric site with three first-layer Si neighbors and one second-layer Si neighbor directly below. For this model, the calculated dispersion of the adatom-induced surface states is in good agreement with experiment. A theory for the observed momentum distribution of adatom-induced surface states is proposed.
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