Energetics of intrinsic point defects in ZrSiO{sub 4}
- Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ (United Kingdom)
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.
- OSTI ID:
- 20666287
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 71, Issue 9; Other Information: DOI: 10.1103/PhysRevB.71.094113; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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