Academic Journal
Stability and electronic structure of NV centers at dislocation cores in diamond
| العنوان: | Stability and electronic structure of NV centers at dislocation cores in diamond |
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| المؤلفون: | Ghassemizadeh, Reyhaneh, Körner, Wolfgang, Urban, Daniel, Elsässer, Christian |
| سنة النشر: | 2022 |
| المجموعة: | Publikationsdatenbank der Fraunhofer-Gesellschaft |
| مصطلحات موضوعية: | density functional theory, electronic density of states, electronic structure, ground state, dislocation core, dislocation lines, formation energies, glide dislocations, negatively charged, nitrogen-vacancy center, stability structures, zero-field splitting parameters |
| الوصف: | We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV) defect complex located at or close to the core of 30° and 90° partial glide dislocations in diamond. Formation energies, electronic densities of states, structural deformations, hyperfine structure, and zero-field splitting parameters of NV centers in such structurally distorted environments are analyzed. The formation energies of the NV centers are up to 3 eV lower at the dislocation cores compared to the bulk values of crystalline diamond. We found that the lowest energy configuration of the NV center at the core of a 30° partial glide dislocation is realized when the axis of the NV center is oriented parallel to the dislocation line. This special configuration has a stable triplet ground state. Its hyperfine constants and zero-field splitting parameters deviate by only 3% from values of the bulk NV center. Hence, this is an interesting candidate for a self-assembly of a linear array of NV centers along the dislocation line. ; 106 ; 17 |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 2469-9950 |
| Relation: | Physical Review. B; https://publica.fraunhofer.de/handle/publica/434026 |
| DOI: | 10.1103/PhysRevB.106.174111 |
| الاتاحة: | https://publica.fraunhofer.de/handle/publica/434026 https://doi.org/10.1103/PhysRevB.106.174111 |
| رقم الانضمام: | edsbas.EEBA3852 |
| قاعدة البيانات: | BASE |
| تدمد: | 24699950 |
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| DOI: | 10.1103/PhysRevB.106.174111 |