Stability and electronic structure of NV centers at dislocation cores in diamond

Abstract

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${}^{\circ }$ and 90${}^{\circ }$ 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${}^{\circ }$ 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.

10 pages, 7 figures

References in corpus (7)

• An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
• Dynamic polarization of single nuclear spins by optical pumping of NV color centers in diamond at room temperature
• Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors
• High sensitivity magnetic imaging using an array of spins in diamond
• Nanoscale Sensing Using Point Defects in Single-Crystal Diamond: Recent Progress on Nitrogen Vacancy Center-Based Sensors
• Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
• Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond

Cited by in corpus (6)

• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
• Towards dislocation-driven quantum interconnects
• Controlled Spalling of Single Crystal 4H-SiC Bulk Substrates
• Entanglement structures in disordered chains of nitrogen-vacancy centers
• Assessing the potential of perfect screw dislocations in SiC for solid-state quantum technologies
• Nitrogen-Vacancy Centers in Epitaxial Laterally Overgrown Diamond: Towards Up-scaling of Color Center-based Quantum Technologies