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Hyperfine coupling of point defects in semiconductors by hybrid density functional calculations: The role of core spin polarization

Autor(en)
Krisztian Szasz, Tamas Hornos, Martijn Marsman, Adam Gali
Abstrakt

We implemented the calculation of hyperfine tensors into such plane wave supercell code working with the projector augmentation wave method that incorporates hybrid density functional theory and the contribution of the spin polarization of the core states. We show that the combination of HSE06 hybrid density functional together with the contribution of the core spin polarization provides accurate results on prominent point defects in various semiconductors, where the latter effect may be enormously large, in contrast to previous expectations. We briefly discuss the relevance of our results in the light of realization of solid-state quantum bits by paramagnetic point defects.

Organisation(en)
Computergestützte Materialphysik
Externe Organisation(en)
Magyar Tudományos Akadémia, Eötvös Loránd University Budapest, Budapest University of Technology and Economics
Journal
Physical Review B
Band
88
Anzahl der Seiten
7
ISSN
1098-0121
DOI
https://doi.org/10.1103/PhysRevB.88.075202
Publikationsdatum
08-2013
Peer-reviewed
Ja
ÖFOS 2012
103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
Schlagwörter
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/4dc88eac-2fa2-4a0a-86d3-5164e6021a86