Charged Oxygen Defects in: Going beyond Local and Semilocal Approximations to Density Functional Theory
- 19 February 2010
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 104 (7), 075502
- https://doi.org/10.1103/physrevlett.104.075502
Abstract
The long-standing problem of the oxygen self-diffusion mechanism in silicon dioxide, a prototypical oxide, both in the crystalline and in the amorphous phase, is studied from first principles. We demonstrate that the widely used local-density approximation to density functional theory (DFT) predicts a kinetic behavior of oxygen in strong disagreement with available experiments. Applying a recently developed scheme that combines DFT with quasiparticle energy calculations in the approximation considerably improves defect energetics and gives gratifying agreement with experiment. DOI: http://dx.doi.org/10.1103/PhysRevLett.104.075502 © 2010 The American Physical Society
Keywords
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