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

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 hybri...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-08, Vol.88 (7), Article 075202
Main Authors: Szász, Krisztián, Hornos, Tamás, Marsman, Martijn, Gali, Adam
Format: Article
Language:English
Subjects:
Condensed matter
Density
Density functional theory
Mathematical analysis
Point defects
Polarization
Qubits (quantum computing)
Semiconductors
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Summary: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.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.88.075202