2004/10/28 by Miguel Pruneda, J. M. Pruneda, Emilio Artacho
Materials Science · Physics and Astronomy · #Advanced ceramic materials synthesis #Ferroelectric and Piezoelectric Materials #Nuclear materials and radiation effects #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.71.094113
published as Phys. Rev. B 71, 094113 (2005) · preprint 16 pages, 4 figures, and 5 tables
arxiv created 2004/10/28 · openalex publication_date 2005/03/31 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 antisite 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.