期刊
PHYSICAL REVIEW LETTERS
卷 104, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.104.075502
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-
资金
- GENCI-CCRT/CINES/IDRIS [2009-096018]
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 G(0)W(0) approximation considerably improves defect energetics and gives gratifying agreement with experiment.
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