Abstract
The atomic and electronic structures of reconstructions with (2 × 4), (4 × 2), c(4 × 4) and (4 × 3) symmetry on the (001) surface of GaSb and InSb semiconductors were studied by the projector augmented-wave method. It was shown that in the cation-rich limit the β2(2 × 4) reconstruction is stable on the GaSb(001) surface, whereas α2(2 × 4) has the lowest energy in the case of InSb. The c(4 × 4) reconstruction with three Sb dimers is found to be stable in the Sb-rich limit. Near stoichiometric composition the α(4 × 3) and β(4 × 3) structures are stable that is in agreement with experimental data. Electronic structure of the (4 × 3) reconstructions with lowest surface energy is discussed. A weak influence of chemical composition of cations on the surface state structure and their localization at the formation of (4 × 3) structures was revealed. The correlation between the surface energy of some (4 × 2) and (2 × 4) reconstructions and the difference in the atomic radii of anions and cations was established.
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