Charged oxygen interstitials in corundum: first principles simulations

Combining supercell models and hybrid B3PW exchange‐correlation functionals, ab initio simulations on quasi‐stable configurations of interstitial $O_i^-$ ions in α‐Al2O3 (corundum) crystals and possible migration trajectories have been modelled. We have studied crystalline distortion around migratin...

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Veröffentlicht in:	Physica status solidi. C 2016-12, Vol.13 (10-12), p.932-936
Hauptverfasser:	Platonenko, Alexander, Gryaznov, Denis, Piskunov, Sergei, Zhukovskii, Yuri F., Kotomin, Eugene A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Barriers Cations Computer simulation Corundum defects diffusion Electronics first principles calculations Interstitials Migration oxygen interstitial
Online-Zugang:	Volltext
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