We examine oxygen incorporation in alpha-Al2O3 using electronic structure techniques. We demonstrate that the ground-state configuration is a peroxide split interstitial, which is more than 2 eV lower in energy than the oxide closed-shell interstitial species in alumina, which proves to be only a transition state. Our results have general implications for the nature of oxygen interstitials in close-packed oxides.
Bibliographical noteFunding Information:
This work made use of the facilities of HECToR, the UK’s national high-performance computing service via our membership of the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC ( EP/F067496 ). A.W. would like to acknowledge funding from a Marie-Curie Intra-European Fellowship from the European Union under the Seventh Framework Programme. The work has also been supported by an EPSRC Portfolio Partnership (Grant No. ED/D504872 ).