Pruneda, J. M. and Artacho, E. (2005) Energetics of intrinsic point defects in ZrSiO4. Physical Review B, 71. art. no. 094113.
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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-oxidesemiconductor devices.
|Uncontrolled Keywords:||2005 AREP IA47 IA48 2005 P|
|Subjects:||03 - Mineral Sciences|
|Divisions:||03 - Mineral Sciences|
|Journal or Publication Title:||Physical Review B|
|Page Range:||art. no. 094113|
|Depositing User:||Sarah Humbert|
|Date Deposited:||19 Aug 2010 09:30|
|Last Modified:||23 Jul 2013 09:59|
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