(2002) Foster, Adam S.; Shluger, A. L.; Nieminen, Risto M.
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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.
