Ab initio simulations on charged interstitial oxygen migration in corundum

[摘要] We have calculated possible migration trajectories for single-charged interstitial O-i(-) anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective alpha-Al2O3 crystals. The most energetically favorable configuration for charged O-i(-) anion is formation of pseudo-dumbbell (split interstitial) with a regular O-reg ion. For charged interstitial oxygen migration, the energy barrier turns out to be similar to 0.8-1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.

[发布日期] 2018-11-15

[效力级别]  Proceedings Paper

[关键词] alpha-Al2O3(corundum, sapphire);Charged oxygen interstitial diffusion;Hybrid DFT-LCAO calculations