We have performed density functional calculations of oxygen incorporation and diffusion in monoclinic hafnia (${\mathrm{H}\mathrm{f}\mathrm{O}}_2$) for a range of oxygen charge states. The calculations demonstrate that oxygen favors atomic incorporation and that ${\mathrm{O}}^{2-}$ is the most stable species. We find that oxygen interstitials diffuse via exchange with lattice oxygen sites in hafnia, and that ${\mathrm{O}}^{-}$ species have the smallest diffusion barrier.

• Received 9 August 2002

DOI:https://doi.org/10.1103/PhysRevLett.89.225901