First-principles calculation of a negatively charged boron-vacancy center in diamond
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2017-01-26 |
| Journal | Japanese Journal of Applied Physics |
| Authors | Aiko Kunisaki, Manoharan Muruganathan, Hiroshi Mizuta, Tetsuo Kodera |
| Institutions | Tokyo Institute of Technology, Japan Advanced Institute of Science and Technology |
| Citations | 7 |
Abstract
Section titled āAbstractāAs the boron doping in diamond has been well established, and a negatively charged boron-vacancy (BV) center has an active electron paramagnetic resonance, the BV center is an attractive candidate for spin information devices. Using the first-principles calculation, we report the electronic structure of the BV center in diamond for its various charge states. A geometrically optimized BV center in the diamond supercell exhibited C3v symmetry. The BV+1 charge state did not exhibit any spin splitting defect levels, while the BV0 and BVā2 charge states showed a small energy separation between spin-polarized states. On the other hand, the negatively charged BVā1 center possesses bound states with a larger separation inside the diamond bandgap. Moreover, it has the spin-triplet ground state and the spin-conserved triplet excited state. These characteristics indicate that the BVā1 center in diamond is a good candidate for qubit operation.