Use of Wyckoff position splittings in the supercell model of crystals with point defects

The atomic sublattices occupying different Wyckoff positions in a host crystal are shown to be subdivided in the supercell model owing to the splitting of the occupied Wyckoff positions. The site symmetries of the split Wyckoff positions are in general different, which significantly increases the nu...

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Bibliographic Details
Published in:Journal of applied crystallography 2017-06, Vol.50 (3), p.893-900
Main Authors: Evarestov, R. A., Kitaev, Yu. E., Porsev, V. V.
Format: Article
Language:English
Subjects:
Bilbao Crystallographic Server
Computer programs
Crystal defects
Crystallography
Crystals
Electron states
group theory
Impurities
Lattice vacancies
Mathematical models
Occupation
Point defects
Retrieval
Splitting
Theoretical analysis
Zinc
Zinc oxide
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Summary:The atomic sublattices occupying different Wyckoff positions in a host crystal are shown to be subdivided in the supercell model owing to the splitting of the occupied Wyckoff positions. The site symmetries of the split Wyckoff positions are in general different, which significantly increases the number of possible occupation schemes for impurities and defects in the supercell model. It is demonstrated that the use of the programs and retrieval tools of the Bilbao Crystallographic Server considerably simplifies the group‐theoretical analysis of Wyckoff position splittings in the supercell model of a crystal with a point defect. Ab initio calculations of electronic states of single defects in ZnO (Zn and O neutral vacancies) within the supercell model are performed to demonstrate the influence of Wyckoff position splittings on the results. The article considers supercell symmetry and Wyckoff position splittings for the description of defective crystals.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576717005830