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Influence of extended defects on the formation energy, hyperfine structure, and zero-field splitting of NV centers in diamond

: Körner, W.; Urban, D.F.; Elsässer, C.


Physical Review. B 103 (2021), Nr.8, Art. 085305, 8 S.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
ISSN: 2469-9950
ISSN: 2469-9969
Fraunhofer-Gesellschaft FhG
Fraunhofer Lighthouse; QMag
Quantum Magnetometry
Fraunhofer IWM ()
defects; first-principles calculations; microstructure

We present a density-functional theory analysis of nitrogen-vacancy (NV) centers in diamond, which are located in the vicinity of extended defects, namely, intrinsic stacking faults, extrinsic stacking faults, and coherent twin boundaries on {111} planes in diamond crystals. Several sites for NV centers close to the extended defects are energetically preferred with respect to the bulk crystal. This indicates that NV centers may be enriched at extended defects. We report the hyperfine structure and zero-field splitting parameters of the NV centers at the extended defects, which typically deviate by about 10% but in some cases up to 90% from their bulk values. Furthermore, we find that the influence of the extended defects on the NV centers is of short range: NV centers that are about three double layers (corresponding to ≈6Å) away from defect planes already show bulklike behavior.