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Use of Wyckoff position splittings in the supercell model of crystals with point defects
Author(s) -
Evarestov R. A.,
Kitaev Yu. E.,
Porsev V. V.
Publication year - 2017
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576717005830
Subject(s) - supercell , crystallography , position (finance) , chemistry , crystallographic defect , crystal (programming language) , condensed matter physics , physics , thunderstorm , finance , meteorology , computer science , programming language , economics
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.