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RESEARCH PRODUCT
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
Andrew ChesnokovEugene A. KotominRobert A. EvarestovJoachim MaierMarco ArrigoniDenis Gryaznovsubject
PhysicspolaronCondensed matter physicssite symmetryGeneral Physics and Astronomy02 engineering and technologyoxygen vacancy021001 nanoscience & nanotechnologyPolaron01 natural sciencesCrystallographic defectSymmetry (physics)Condensed Matter::Materials SciencePerfect crystalLinear combination of atomic orbitalsPosition (vector)Vacancy defect0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Wyckoff positionsPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyfirst principles calculationsCeO2description
The authors thank R. Merkle and G. W. Watson for stimulating discussions. E. K. also acknowledges partial financial support from the Russian Science Foundation for the study of charged defects under the project 14-43-00052. A. C. also acknowledges financial support from the University of Latvia Foundation (Arnis Riekstins's "MikroTik" donation). E. K. and D. G. express their gratitude to the High Performance Computer Centre in Stuttgart (HLRS, project DEFTD 12939) for the provided computer facilities whereas R. A. E. thanks the St. Petersburg State University Computer Center for assistance in high-performance calculations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-01-01 |