Role of screening in the density functional applied to transition-metal defects in semiconductors

Viktor Ivády, I. A. Abrikosov, E. Janzén, A. Gali

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We study selected transition-metal-related point defects in silicon and silicon carbide semiconductors by a range-separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' theorem for every defect, which is due to the self-interaction error in the functional in such cases. Restoring the so-called generalized Koopmans' condition with a simple correction in the functional can eliminate this error and brings the calculated charge transition levels remarkably close to the experimental data as well as to the calculated quasiparticle levels from many-body perturbation theory.

Original languageEnglish
Article number205201
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - May 1 2013


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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