We use cookies to ensure that we give you the best experience on our website. By continuing to browse this repository, you give consent for essential cookies to be used. You can read more about our Privacy and Cookie Policy.

Durham Research Online
You are in:

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.


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:(VoR) Version of Record
Download PDF
Publisher Web site:
Publisher statement:© 2010 The American Physical Society
Record Created:27 Nov 2012 11:35
Last Modified:27 Nov 2012 12:18

Social bookmarking: del.icio.usConnoteaBibSonomyCiteULikeFacebookTwitterExport: EndNote, Zotero | BibTex
Look up in GoogleScholar | Find in a UK Library