  The development of novel quantum bits is key to extend the scope of
solid-state quantum information science and technology. Using first-principles
calculations, we propose that large metal ion - vacancy complexes are promising
qubit candidates in two binary crystals: 4H-SiC and w-AlN. In particular, we
found that the formation of neutral Hf- and Zr-vacancy complexes is
energetically favorable in both solids; these defects have spin-triplet ground
states, with electronic structures similar to those of the diamond NV center
and the SiC di-vacancy. Interestingly, they exhibit different spin-strain
coupling characteristics, and the nature of heavy metal ions may allow for easy
defect implantation in desired lattice locations and ensure stability against
defect diffusion. In order to support future experimental identification of the
proposed defects, we report predictions of their optical zero-phonon line,
zero-field splitting and hyperfine parameters. The defect design concept
identified here may be generalized to other binary semiconductors to facilitate
the exploration of new solid-state qubits.
