Geometry and electronic band structure of an ordered monolayer deposition of Bi on III-V(110) semiconductor surfaces

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Abstract
We present calculational studies of the electronic and geometric structure of an ordered monolayer deposition of Bi on III-V(110) surfaces. The technique which we have applied to these systems relies on the complete self-consistent solution of the Kohn-Sham equations for both the electronic and ionic degrees of freedom. An ab initio pseudopotential method, within the local-density approximation, is used in a supercell approach. From a given initial set of atomic positions, a conjugate-gradient technique is used to achieve the equilibrium geometry by moving along the Born-Oppenheimer subspace. The calculated relaxed geometries of the clean and Bi-covered (110) surface of GaAs, InP, and InAs compare well with available low-energy electron-diffraction and x-ray standing-wave studies, and the electronic band structures agree with angle-resolved photoemission results. The orbital nature of states that might participate in Schottky-barrier formation at Bi-covered surfaces is also discussed.