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Summary: VO
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IRG-2: Oxides as Semiconductors
Vision: Enhanced control over impurities and defects will enable new science,
unprecedented performance, unexpected opportunities, and new applications
Computational studies are providing new and unexpected
insights in the physics of ZnO and related oxides.
Improved theoretical methods help overcome limitations
of first-principles density functional theory.
LDA+U; self-interaction corrections
Key results:
Oxygen vacancies not responsible for n-type conductivity
Point defects have low diffusion barriers
Polarization constants for oxides in the wurtzite phase
Computational studies are providing new and unexpected
insights in the physics of ZnO and related oxides.
Improved theoretical methods help overcome limitations
of first-principles density functional theory.
LDA+U; self-interaction corrections
Key results:
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