Hyperfine coupling of point defects in semiconductors by hybrid density functional calculations: The role of core spin polarization
- Author(s)
- Krisztian Szasz, Tamas Hornos, Martijn Marsman, Adam Gali
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Hungarian Academy of Sciences, Eötvös Loránd University Budapest, Budapest University of Technology and Economics
- Journal
- Physical Review B
- Volume
- 88
- No. of pages
- 7
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.88.075202
- Publication date
- 08-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/4dc88eac-2fa2-4a0a-86d3-5164e6021a86