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RESEARCH PRODUCT
First-principles calculations of oxygen interstitials in corundum: a site symmetry approach
Yuri F. ZhukovskiiRobert A. EvarestovEugene A. KotominEugene A. KotominAlexander PlatonenkoDenis Gryaznovsubject
ChemistryOxideGeneral Physics and AstronomyCharge (physics)02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology7. Clean energy01 natural sciences0104 chemical sciencesHybrid functionalCondensed Matter::Materials Sciencechemistry.chemical_compoundTriplet oxygenInterstitial defectAtom:NATURAL SCIENCES:Physics [Research Subject Categories]DumbbellSinglet statePhysical and Theoretical ChemistryAtomic physics0210 nano-technologydescription
The authors are indebted to R. Vila, A. Popov and A. Lushchik for stimulating discussions. This work was carried out within the framework of the EUROfusion Consortium and received funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Support from Latvian National Research Program IMIS2 (2014–2017) is also appreciated. Calculations were carried out using both the Marconi supercomputer system at the Computational Simulation Centre and the Computer Center of St. Petersburg State University.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-09-12 | Physical Chemistry Chemical Physics |