Publication details for Professor Stewart ClarkClark, S.J., Robertson, J., Lany, S. & Zunger, A. (2010). Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals. Physical Review B 81(11): 115311.
- Publication type: Journal papers: academic
- ISSN/ISBN: 1098-0121, 1550-235X
- DOI: 10.1103/PhysRevB.81.115311
- View online: Online version
- Durham research online: DRO record
Author(s) from Durham
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.