Accurate defect levels obtained from the HSE06 range-separated hybrid functional
2010 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 81, no 15, 153203- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
American Physical Society , 2010. Vol. 81, no 15, 153203- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-56447DOI: 10.1103/PhysRevB.81.153203ISI: 000277210500007OAI: oai:DiVA.org:liu-56447DiVA: diva2:319265
Peter Deak, Balint Aradi, Thomas Frauenheim, Erik Janzén and Adam Gali, Accurate defect levels obtained from the HSE06 range-separated hybrid functional, 2010, PHYSICAL REVIEW B, (81), 15, 153203.
Copyright: American Physical Society