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Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors

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Figure

FIG. 1: (Color online) The NV center viewed in perspective (left) and along the <111> direction
FIG. 2: (Color online) The calculated spin-resolved single-electron levels with respect to the valence
TABLE I: The electronic configurations and the possible total wave functions with C3v symmetry.
Fig. 3. The group theory analysis based on the single-particle picture describes very well
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