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

Peter Deák, Bálint Aradi, Thomas Frauenheim, Erik Janzén, A. Gali

Research output: Contribution to journalArticle

178 Citations (Scopus)

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.

Original languageEnglish
Article number153203
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number15
DOIs
Publication statusPublished - Apr 12 2010

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Defects
Ionization potential
defects
Wave functions
Electronic structure
Density functional theory
eigenvalues
theorems
wave functions
Semiconductor materials
density functional theory
electronic structure
ionization
energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Accurate defect levels obtained from the HSE06 range-separated hybrid functional. / Deák, Peter; Aradi, Bálint; Frauenheim, Thomas; Janzén, Erik; Gali, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 15, 153203, 12.04.2010.

Research output: Contribution to journalArticle

Deák, Peter ; Aradi, Bálint ; Frauenheim, Thomas ; Janzén, Erik ; Gali, A. / Accurate defect levels obtained from the HSE06 range-separated hybrid functional. In: Physical Review B - Condensed Matter and Materials Physics. 2010 ; Vol. 81, No. 15.
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