期刊
PHYSICAL REVIEW B
卷 88, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.075202
关键词
-
资金
- EU FP7 project DIAMANT [270197]
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.
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