Accurate defect levels obtained from the HSE06 range-separated hybrid functional

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 tran...

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Bibliographic Details
Published in:	Physical review. B, Condensed matter and materials physics Vol. 81; no. 15; p. 153203
Main Authors:	Deák, Peter, Aradi, Bálint, Frauenheim, Thomas, Janzén, Erik, Gali, Adam
Format:	Journal Article
Language:	English
Published:	12-04-2010
Subjects:	TECHNOLOGY TEKNIKVETENSKAP
Online Access:	Get full text
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Summary:	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.
ISSN:	1098-0121 1550-235X
DOI:	10.1103/PhysRevB.81.153203