Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

Clark, S.J.; Robertson, J.; Lany, S.; Zunger, A.

doi:10.1103/physrevb.81.115311

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

Clark, S.J.; Robertson, J.; Lany, S.; Zunger, A.

Authors

Professor Stewart Clark s.j.clark@durham.ac.uk
Professor

J. Robertson

S. Lany

A. Zunger

Abstract

The formation energies of intrinsic defects in ZnO are calculated by a family of screened exchange and hybrid density functionals, which include different fractions of Fock exchange and range separation in the hybrids. All functionals improve on local-density methods and agree remarkably well for formation energies of neutral vacancies but show significant variations for the energy of charge transition levels in the gap. This result highlights that a correct prediction of the band gap by a functional does not guarantee a high accuracy for the defect levels. Hybrid functionals obtain the correct localization of trapped hole states at the Zn vacancy.

Citation

Clark, S., Robertson, J., Lany, S., & Zunger, A. (2010). Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals. Physical review B, 81(11), Article 115311. https://doi.org/10.1103/physrevb.81.115311

Journal Article Type	Article
Publication Date	Mar 1, 2010
Deposit Date	Jan 31, 2012
Publicly Available Date	Nov 27, 2012
Journal	Physical Review B
Print ISSN	1098-0121
Electronic ISSN	1550-235X
Publisher	American Physical Society
Peer Reviewed	Peer Reviewed
Volume	81
Issue	11
Article Number	115311
DOI	https://doi.org/10.1103/physrevb.81.115311