Theoretical and experimental study of the nitrogen-vacancy center in 4H-SiC.

Journal Article · 27 July 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.5.074602· OSTI ID:1868993

Zhu, Yizhi; Kovos, Berk; Onizhuk, Mykyta; Awschalom, David; Galli, Giulia

Using first-principles calculations and magnetic resonance experiments, we investigated the physical properties of the negatively charged nitrogen-vacancy (NV) center in 4H-SiC, a promising spin qubit. Our predictive theoretical model in conjunction with experimental measurements reveals a large sensitivity to strain and symmetry. The measured and computed zero-phonon lines (ZPLs) are in agreement and show a consistent trend as a function of the defect location in the crystal. The computed ZPLs are extremely sensitive to the geometrical configurations of the ground and excited states, and large supercells with more than 2 000 atoms are required to obtain accurate numerical results. We find that the computed decoherence time of the basal NV centers at zero magnetic field is substantially larger than that of the axial configurations. Furthermore, at natural nuclear spin abundance and zero field, the Hahn-echo coherence time of one of the basal configurations is similar to that of the axial divacancy in isotopically purified SiC.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: University of Chicago - Research Computing Center; USDOE Office of Science - National Energy Research Scientific Computing Center (NERSC); USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; Air Force Research Laboratory (AFRL) - Air Force Office of Scientific Research (AFOSR)
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1868993
• Journal Information: Physical Review Materials, Vol. 5, Issue 7
• Country of Publication: United States
• Language: English