First-principles density-functional calculations were used to investigate the electronic and atomic structures and formation energies of native defects and impurities (O, Si, Mg). It was found that, in p-type material, the N vacancy had the lowest formation energy. In n-type material, all of the defect formation energies were high. The effect of the band-gap underestimate in density functional theory was considered, and the defect electronic structure which was obtained using density functional theory in the local-density approximation was compared with the results of the self-interaction and relaxation-corrected pseudopotential method. The latter calculations affected the positions of some of the defect states in the band gap, but the general conclusions which were drawn by using standard density functional theory local-density approximation calculations remained valid.

Native Defects and Impurities in InN - First-Principles Studies using the Local-Density Approximation and Self-Interaction and Relaxation-Corrected Pseudopotentials C.Stampfl, C.G.Van de Walle, D.Vogel, P.Krüger, J.Pollmann: Physical Review B, 2000, 61[12], R7846-9