Abstract
We report first-principles calculations aimed at understanding the properties of nitrogen in ZrO${}_{2}$. We find that interstitial N occurs covalently bonded to O in the form of NO units, in contrast to previous expectations of a N substitutional for O. This reveals a different chemistry for N in ZrO${}_{2}$ and perhaps other highly stable oxide species. This leads to a natural oxygen vacancy formation mechanism in ZrO${}_{2}$ in the presence of nitrogen.
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