Geometry and electronic band structure of GaAs(110)-Bi (1 ML)

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Abstract
We present a robust method for a self-consistent solution of the Kohn-Sham equations for both the electronic and ionic degrees of freedom. The solution is based on a supercell technique with local-density-functional pseudopotential theory. 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 algorithm is applied to both the clean (110) GaAs surface, and to the adsorption of an ordered monolayer of Bi on the GaAs(110) surface. The calculated relaxed geometries are compared with recent low-energy electron-diffraction results, and the electronic band structures are compared with both angle-resolved-photoemission studies and high-resolution electron-energy-loss measurements.