Energetics of intrinsic point defects in ZrSiO$_4$

Details Energetics of intrinsic point defects in ZrSiO$_4$ Energetics of intrinsic point defects in ZrSiO$_4$

2004-10-28

arxiv.org/abs/cond-mat/0410737v1

Phys. Rev. B 71, 094113 (2005)

Physics

Condensed Matter

Materials Science

preprint 16 pages, 4 figures, and 5 tables

Scientific paper

10.1103/PhysRevB.71.094113

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.

Affiliated with

Also associated with

No associations

Rating

Energetics of intrinsic point defects in ZrSiO$_4$ does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Energetics of intrinsic point defects in ZrSiO$_4$, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Energetics of intrinsic point defects in ZrSiO$_4$ will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-345038