Native defect equilibria, involving cation and anion vacancies, interstitials, and antisites, were considered. A gradient correction to the local density functional was added to defect formation enthalpies which were calculated within the local density approximation, and predictions were made of the dominant ionization states. Temperature-dependent defect formation entropies, and the temperature dependence of the pre-exponentials, were incorporated into the calculations of defect densities. Degenerate Fermi-Dirac statistics were used for electronic equilibration, and the intrinsic reaction constant was calculated as a function of composition and temperature. It was theoretically confirmed that the doubly-ionized Hg vacancy was the predominant defect, and the doubly-ionized Hg vacancy densities were expected to be comparable in (Hg,Zn)Te. It was predicted that Te antisites were donors and would be present, under some annealing conditions, in sufficient numbers to be measured.

M.A.Berding, M.Van Schilfgaarde, A.Sher: Journal of Electronic Materials, 1993, 22[8], 1005-10