Abstract
Using first-principles calculations we have studied the effect of Aladdition on the diffusion of interstitial oxygen atoms and ions inHfO2.Calculated results show that interstitial oxygen ions in the singly negatively charged state easily diffusein HfO2 via exchange with lattice oxygen atoms, due to the lower diffusion barrier as compared to thosefor neutral interstitial oxygen atoms and interstitial oxygen ions in the doubly negativelycharged state. The addition of Al raises the diffusion barrier for interstitial oxygen becausethe interstitial oxygen is strongly attracted by its neighboring Al atoms. The electronicstructure analysis further reveals that the bonding between interstitial oxygen andlattice oxygen atoms is strengthened for each charge state of interstitial oxygen inHfO2 with the addition of Al.
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