期刊
PHYSICAL REVIEW B
卷 81, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.115311
关键词
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资金
- Engineering and Physical Sciences Research Council [EP/F037481/1] Funding Source: researchfish
- EPSRC [EP/F037481/1] Funding Source: UKRI
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.
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