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First principles density functional theory (DFT) investigation of nativeinterstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3reveals that interstitials are more mobile than vacancies of correspondingspecies. Cr interstitials occupy the unoccupied Cr sublattice sites that areoctahedrally coordinated by 6 O atoms, and O interstitials form a dumbbellconfiguration orientated along the [221] direction (diagonal) of the corundumlattice. Calculations predict that neutral O interstitials are predominant inO-rich conditions and Cr interstitials in +2 and +1 charge states are thedominant interstitial defects in Cr-rich conditions. Similar to that of thevacancies, the charge transition levels of both O and Cr interstitials arelocated deep within the bandgap. Transport calculations reveal a rich varietyof interstitial diffusion mechanisms that are species, charge, and orientationdependent. Cr interstitials diffuse preferably along the diagonal of corundumlattice in a two step process via an intermediate defect complex comprising aCr interstitial and an adjacent Cr Frenkel defect in the neighboring Crbilayer. This mechanism is similar to that of the vacancy mediated Cr diffusionalong the c-axis with intermediate Cr vacancy and Cr Frenkel defectcombination. In contrast, O interstitials diffuse via bond switching mechanism.O interstitials in -1 and -2 charge states have very high mobility compared toneutral O interstitials.

A First Principles Investigation of Native Interstitial Diffusion in Cr2O3