Mechanism of interstitial oxygen diffusion in hafnia.
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.
Foster
A S
AS
Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015, Finland.
Shluger
A L
AL
Nieminen
R M
RM