The Si (100) surface. III. Surface reconstruction

Abstract

The potential, charge density, energy spectrum, and occupied surface density of states are calculated selfconsistently for two currently popular structural models of the stable 2 \ifmmode\times\else\texttimes\fi{} 1 reconstruction of the Si (100) surface. The features which emerge are discussed in terms of their relationship to the same features on the unreconstructed surface. We feel that comparison with uv photoemission data favors one model, the pairing model, over the other, the vacancy model.