Migration processes of the As interstitial in GaAs

Thermal migration processes of the As interstitial in GaAs were investigated using density-functional theory and the local-density approximation for exchange and correlation. The lowest-energy processes were found to involve the −1, 0, and +1 charge states, and to produce migration along ⟨110⟩-type directions. In the −1 and 0 charge states, migration proceeds via hops between split-interstitial stable configurations at bulk As sites through bridging saddle-point configurations in which the interstitial atom is equidistant from two adjacent bulk As sites. In the +1 charge state, the roles of these two configurations are approximately reversed and migration proceeds via hops between bridging stable configurations through higher-energy split-interstitial stable configurations bounded by a pair of distorted split-interstitial saddle-point configurations. The predicted activation energies for migration in the 0 and +1 charge states agree well with measurements in semi-insulating and p-type material, respective...