Atomic and electronic structure of group-IV adsorbates on the GaAs(0 0 1)-(1 × 2) surface

Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(0 0 1)-(1 × 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the segregated structure for Sn and Pb, whereas it is the other way around for C, Si, and Ge.