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Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride

Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride

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 es..

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