Investigation of deep levels of AsGa and GaAs antistructural defects and InAs and SbGa heteroantistructural defects in GaAs using a 4×4×4 expanded unit cell technique

Abstract

A procedure is developed for calculation of the electron-energy spectrum of crystals with point defects using a 128-atom periodic cluster and with consideration of local defect symmetry. Electron-energy spectra are calculated for GaAs with AsGa, SbGa, GaAs, and InAs defects. The calculated results for deep levels agree with observations. Deep-level electron-density distribution is discussed as a function of center type. The spinorbital orbital splitting of localized levels is estimated.