Die u:cris Detailansicht:
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