A theoretical study was made of the N antisite, as the neutral antisite in the crystalline nitride had been reported to exhibit a metastable behavior which was similar to that of the As antisite in GaAs. The main feature of interest was the existence of negative charge states of the N antisite, whose stability was a result of the large band gap. It was found that, in the negative charge states, the N antisite underwent a large spontaneous Jahn-Teller displacement in the [111] direction; in both the cubic and wurtzite phases.

T.Mattila, A.P.Seitsonen, R.M.Nieminen: Physical Review B, 1996, 54[3], 1474-7