Calculated atomic structures and electronic properties of GaP, InP, GaAs, and InAs (110) surfaces

Abstract

We present a systematic theoretical study of several III-V semiconductor (110) surfaces based on accurate, self-consistent total-energy and force calculations, using density-functional theory and ab initio pseudopotentials. We study GaP, InP, GaAs, and InAs and analyze the theoretical trends for the equilibrium atomic structures, photoelectric thresholds, and surface band structures. The influence of the basis-set completeness on these results is examined. The thoeretical results are compared with experimental low-energy electron-diffraction analyses and photoemission and inverse-photoemission data.