It was recalled that it had been demonstrated that half a monolayer of B formed a (2 x 1) reconstruction on the Si(100) surface, and that this periodicity was preserved after subsequent epitaxial Si overgrowth. The atomic geometry and electronic band structures of an ideal half-monolayer of substitutional B were determined by using  ab initio  total energy calculations. It was predicted that the Si epilayer was displaced by about 0.035nm with respect to the substrate, and that the hole which was introduced by each B atom was distributed across 3 distinct deep impurity bands.

M.Needels, M.S.Hybertsen, M.Schluter: Materials Science Forum, 1992, 83-87, 1391-6