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Department of Physics

Staff profile

Publication details for Professor Stewart Clark

Clark, 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.

Author(s) from Durham

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.