A study was made, of N interstitial defects in GaAs, using first-principles calculations. On the basis of the calculated formation energies, the most common N defects, and the transition levels for various charge states, were determined. The lowest-energy interstitial-type defects were found to be N–N and N–As split interstitials for most of the experimentally relevant conditions. Two different methods for obtaining the potential correction needed for an accurate calculation of the formation energies and transition levels were also compared.

Nitrogen Interstitial Defects in GaAs. K.Laaksonen, H.P.Komsa, T.T.Rantala, R.M.Nieminen: Journal of Physics - Condensed Matter, 2008, 20[23], 235231 (4pp)