First-principles investigations of surface reconstructions of an InAs(1Â 1Â 1)B surface

We investigated the stable atomic configurations and surface reconstructions of InAs(1 1 1)B surface by first-principles calculations. We considered three kinds of surface reconstructions, which are full-coverage, As-vacancy, and As-trimer reconstructions. Although 1×1 periodicity has been observed in experiments, the present calculation results imply that clean surface has 2×2 periodicity. We also estimated relative stability of the reconstructions by taking account of the chemical potential of As. The obtained relative stability among the reconstructions is quite similar to that of the GaAs(1 1 1)B surface. The calculation results indicate that the As-trimer reconstruction is the most stable under high As-pressure condition. Although this reconstruction has not been observed, it would be found on the InAs(1 1 1)B surface, as on the GaAs(1 1 1)B surface.