The electronic structure around a single As antisite in GaAs was investigated in bulk and near the surface both in the stable and the metastable atomic configurations. The most characteristic electronic structures of As antisite was the existence of the localized p orbitals extending from the As antisite. The major component of the highest occupied state on As antisite in the stable configuration was s-orbital connecting with neighboring As atoms with nodes whereas that in the metastable configuration was p-orbital connecting without nodes. Localized p orbitals on the surrounding As atoms around the As antisite exist in every configuration of As antisite. Such features were retained except the case of the As antisite located just in the surface layer in which the mid-gap level was smeared into the conduction band and no localized states exist near the top of the valence band. Scanning tunneling microscopic images of defects observed in low-temperature grown GaAs, possibly assigned as As antisite, the origin of the metastability, and the peculiarity of the defects in the surface layer were examined.

Electronic Structure around an As Antisite near the (110) Surface of GaAs. Y.Iguchi, T.Fujiwara, A.Hida, K.Maeda: Physical Review B, 2005, 71[12], 125328 (9pp)