TY - JOUR

T1 - Use of Wyckoff position splittings in the supercell model of crystals with point defects

AU - Evarestov, R. A.

AU - Kitaev, Yu E.

AU - Porsev, V. V.

PY - 2017/6/1

Y1 - 2017/6/1

N2 - 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.

AB - 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.

KW - Bilbao Crystallographic Server

KW - crystal defects

KW - group theory

UR - http://www.scopus.com/inward/record.url?scp=85020191842&partnerID=8YFLogxK

U2 - 10.1107/S1600576717005830

DO - 10.1107/S1600576717005830

M3 - Article

AN - SCOPUS:85020191842

VL - 50

SP - 893

EP - 900

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

IS - 3

ER -