Abstract

We present detailed results of ab initio pseudopotential calculations for equilibrium atomic geometry and chemical bonding on the arsenic-terminated GaAs(001)-β2(2 × 4) surface. We find that this surface is characterized by the presence of two distinct Ga-As bond lengths between the first and second surface layers. This feature is due to the presence of both threefold- and fourfold-coordinated Ga atoms in the second layer.

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