Surface relaxation effects on the electronic structure of (111) and (111) surfaces of GaP, GaAs, and GaSb

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Abstract
The electronic structure of the (111) and (111) surfaces of GaP, GaAs, and GaSb is investigated by extended Huckel theory. In order to examine relaxation effects on surface electronic structures, three different geometries are studied for each surface. The geometric model for surface relaxation is described in detail. It is found that the sensitivity of surface states on both kinds of (111) surface to a change in group-V atom is small for the three Ga compounds studied and that some new surface states associated with dangling- and backbonds appear upon inward relaxation for the (111) surfaces and upon outward expansion for the (111) surfaces. Surface energy bands and local densities of states are described in some detail and compared with recent photoemission and electron energy-loss experiments for the (111) and (111) surfaces prepared under various conditions.