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