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- Deak, Peter, et al.
(författare)
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Accurate defect levels obtained from the HSE06 range-separated hybrid functional
- 2010
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Ingår i: PHYSICAL REVIEW B. - : American Physical Society. - 1098-0121. ; 81:15, s. 153203-
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Tidskriftsartikel (refereegranskat)abstract
- Defect levels are a problem for standard implementations of density-functional theory and the error also influences the energetics. We demonstrate that the HSE06 functional, which describes the electronic structure of all group-IV semiconductors well (including Ge), gives highly accurate charge transition levels, too, if the defect wave function is host related-independent of localization. The degree of fulfilling the generalized Koopmans theorem shows the reliability of the results and the highest-occupied eigenvalue always seems to give the correct vertical ionization energy.
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