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

Clark, S.J. and Robertson, J. and Lany, S. and Zunger, A. (2010) 'Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals.', Physical review B., 81 (11). p. 115311.

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.

Item Type:Article
Full text:PDF - Published Version (304Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1103/PhysRevB.81.115311
Publisher statement:© 2010 The American Physical Society
Record Created:27 Nov 2012 11:35
Last Modified:27 Nov 2012 12:18

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