Mechanism of interstitial oxygen diffusion in hafnia

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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.
Original languageEnglish
Article number225901
Pages (from-to)1-4
Number of pages4
JournalPhysical Review Letters
Issue number22
Publication statusPublished - 2002
MoE publication typeA1 Journal article-refereed


  • ab initio
  • diffusion
  • high k


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