Density Functional Theory Search of 3d Transition Metal Complexes in Diamond for Quantum Sensing Applications
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2022-12-03 |
| Journal | physica status solidi (b) |
| Authors | N. Gothard, Michael P. Steurer, Hannah Lovegrove, Autumn Moffitt, Asher Chok |
| Institutions | United States Air Force Research Laboratory, Bob Jones University |
Abstract
Section titled āAbstractāOptically addressable defects in wideābandgap semiconductors are of considerable interest as materials platforms for quantum sensing and information systems. Density functional theory is used to identify novel defects in diamond consisting of transition metal + nitrogen complexes with potential for quantum sensing. Defects are characterized with respect to formation energy, ordering and degeneracy of the defect energy levels, optical and charge transition energies, zeroāfieldāsplitting energies, and thermodynamic stability. Novel defect sites with optically addressable spin states and viable spin sublevel configurations are identified, and analysis of activation energies for atomic migration indicates stability in the lattice.