Ab initio simulations on charged interstitial oxygen migration in corundum
Author
Platonenko, Alexander
Gryaznov, Denis
Zhukovskii, Yuri F.
Kotomin, Eugene A.
Date
2018Metadata
Show full item recordAbstract
We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 crystals. The most energetically favorable configuration for charged Oi− anion is formation of pseudo-dumbbell (split interstitial) with a regular Oreg ion. For charged interstitial oxygen migration, the energy barrier turns out to be ∼0.8–1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.