We use density functional theory (within the local density and pseudopotential approximations) to determine the equilibrium atomic positions of a number of III-V semiconductors with Bi overlayers. Our calculations are based on the complete self-consistent solution to the Kohn-Sham equations. The systems under consideration include GaAs(110), InP(110), and InAs(110) substrates, with zero, one, and two ordered monolayer coverages of Bi, within the Goddard (i.e., epitaxially continued) geometry. For the clean surfaces, our results compare well with existing LEED and X-ray standing wave analyses, as well as with recent Car-Parrinello type calculations. For the covered surfaces, we also obtain good agreement with any existing experimental observations. We find that the surface tilt angle of the clean surface systems is almost removed by the adsorption of a monolayer of Bi, and that the residual surface tilt angle can be related to the ionicity of the substrate.
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Umerski et al. (1994) studied this question.