Simulation Driven Search for Promising Quantum Defects in Diamond

Current research into quantum memories in diamond has mainly focused on the NV^- and SiV^- color centers, however both of these have clear limitations in spectral efficiency and spin coherence, respectively. More recent work has characterised the new group-IV centers GeV^-, SnV^- and PbV^-, as well as the neutral SiV, though other as yet unstudied defects in diamond are also possible. To efficiently screen these new defects, we use first-principles density-functional theory to predict important defect properties, including orbital structure, structural and charge stability, as well as vibrational effects on the emission profile. Promising defects are also investigated for possible Jahn-Teller distortions, and we discuss these implications. Overall, our results provide a roadmap toward the discovery of novel centers for quantum information.