Using first principles calculations we have studied the formation energies,
electron and hole affinities, and electronic levels of intrinsic point defects
in zircon. The atomic structures of charged interstitials, vacancies, Frenkel
pairs and anti-site defects are obtained. The limit of high concentration of
point defects, relevant for the use of this material in nuclear waste
immobilization, was studied with a variable lattice relaxation that can
simulate the swelling induced by radiation damage. The limit of low
concentration of defects is simulated with larger cells and fixed lattice
parameters. Using known band offset values at the interface of zircon with
silicon, we analyze the foreseeable effect of the defects on the electronic
properties of zircon used as gate in metal-oxide-semiconductor devices.Comment: preprint 16 pages, 4 figures, and 5 table