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.
- ab initio
- high k
Foster, A. S., Shluger, A. L., & Nieminen, R. M. (2002). Mechanism of interstitial oxygen diffusion in hafnia. Physical Review Letters, 89(22), 1-4. . https://doi.org/10.1103/PhysRevLett.89.225901