Mechanism of interstitial oxygen diffusion in hafnia

Research output: Contribution to journalArticleScientificpeer-review


Research units

  • University College London


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

    Research areas

  • ab initio, diffusion, high k

ID: 3554609