First-principles total-energy calculations were used to investigate the properties of [PIn]n antisite clusters, where n ranged up to 4. Isolated PIn antisites generated a defect level in the gap region, with a relatively large energy dispersion in the 128-atom super-cell. For clusters of 2, 3 or 4 antisites, the corresponding energy dispersion of the defect levels decreased. The resultant nature of the defect levels in the gap, and their corresponding energy dispersions, were associated with the origin of n-type conductivity in intrinsic material at low temperatures. The calculations indicated that the clustering of PIn antisites was an energetically favourable process.

[PIn](n) Antisite Clustering in InP T.M.Schmidt, R.H.Miwa, A.Fazzio, R.Mota: Physical Review B, 1999, 60[24], 16475-8