Journal
PHYSICAL REVIEW LETTERS
Volume 89, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.89.225901
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We have performed density functional calculations of oxygen incorporation and diffusion in monoclinic hafnia (HfO2) for a range of oxygen charge states. The calculations demonstrate that oxygen favors atomic incorporation and that O2- is the most stable species. We find that oxygen interstitials diffuse via exchange with lattice oxygen sites in hafnia, and that O- species have the smallest diffusion barrier.
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