SKM 2023 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 11: Functional Materials: Performance, Reliability and Degradation

MM 11.1: Talk

Monday, March 27, 2023, 17:00–17:15, SCH A 215

Stability and electronic structure of NV centers at dislocation cores in diamond — •Reyhaneh Ghassemizadeh, Wolfgang Körner, Daniel F. Urban, and Christian Elsässer — Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany

Due to its outstanding coherence properties, the negatively charged nitrogen-vacancy defect (NV center) in diamond is a promising system for quantum magnetometry and solid-state based quantum computing. However, its performance can be limited by the presence of crystal defects. We study the influence of dislocations on the stability and physical properties of the NV center within a density functional theory analysis [1]. We model the most common dislocations in diamond, namely the 30° and 90° partial glide, and calculate the defect formation energy, structural geometry, electronic defect levels and zero-field splitting (ZFS) parameters. Our simulations reveal that dislocations potentially trap NV defects with an energy release of up to 3 eV. In general, the properties of NV centers at dislocations show strong deviations with respect to their bulk values. However, the lowest energy configuration of a NV center at the core of a 30° dislocation shows very bulk-like properties. Its electronic level spectrum is only slightly modified and ZFS values deviate less than 5% from their bulk values. These results open the perspective to align multiple NV centers along this dislocation type with a linear-chain arrangement whose collective behavior may become advantageous for quantum technology applications. [1] R. Ghassemizadeh et al., Phys. Rev. B 106, 174111 (2022)