期刊
NPJ COMPUTATIONAL MATERIALS
卷 6, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41524-020-0305-x
关键词
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资金
- MTA Premium Postdoctoral Research Program
- Knut and Alice Wallenberg Foundation through WBSQD2 project [2018.0071]
- NKFIH [PD-17-125261, K120569]
- Bolyai Research Scholarship of HAS
- Alexander von Humboldt Foundation
- Hungarian NKFIH of the National Excellence Program of Quantum-coherent materials project [KKP129866]
- NKFIH through the National Quantum Technology Program [2017-1.2.1-NKP-2017-00001]
Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible for recently observed optically detected magnetic resonance signal. Here, we report ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory methods. By establishing the nature of the bright and dark states as well as the position of the energy levels, we provide a complete description of the magneto-optical properties and corresponding radiative and non-radiative routes which are responsible for the optical spin polarization and spin dependent luminescence of the defect. Our findings pave the way toward advancing the identification and characterization of room temperature quantum bits in two-dimensional solids.
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