Role of screening in the density functional applied to transition-metal defects in semiconductors
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 20Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
American Physical Society , 2013. Vol. 87, no 20
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-93859DOI: 10.1103/PhysRevB.87.205201ISI: 000318521500002OAI: oai:DiVA.org:liu-93859DiVA: diva2:627352
Funding Agencies|Swedish Foundation for Strategic Research||Swedish Research Council||Swedish Energy Agency||Swedish National Infrastructure for Computing|SNIC 011/04-8SNIC001-10-223|Knut & Alice Wallenberg Foundation||EU||European Science Foundation for Advanced Concepts in ab-initio Simulations of Materials||2013-06-112013-06-112016-10-11