6533b7d1fe1ef96bd125d693
RESEARCH PRODUCT
Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
Robert A. EvarestovYuri F. ZhukovskiiAlexander Platonenkosubject
Single neutral oxygen interstitialMaterials scienceGeneral Computer ScienceBand gapSite symmetryGeneral Physics and Astronomy02 engineering and technologyengineering.material010402 general chemistry01 natural sciencesMolecular physicsPhysics::GeophysicsCrystalCondensed Matter::Materials ScienceLattice constantPerfect crystalAb initio quantum chemistry methods:NATURAL SCIENCES:Physics [Research Subject Categories]General Materials ScienceBulk modulusSpinelMgAl2O4 spinelGeneral Chemistry021001 nanoscience & nanotechnology0104 chemical sciencesComputational MathematicsMechanics of MaterialsengineeringWyckoff positions0210 nano-technologyFirst principles calculationsdescription
This study has been carried out within the framework of the EUROfusion Consortium and has been provided funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The authors are indebted to E.A. Kotomin, A.I. Popov and R. Vila for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Calculations have been performed using both the Marconi supercomputer system at the Computational Simulation Centre (Italy) and the Computer Center of St. Petersburg State University.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-07-01 |