Electronic and Magneto-Optical Properties of the Molybdenum-Vacancy Center in Zirconia and Its Qubit Applications

The neutral molybdenum-vacancy (VOMoZr) center in cubic zirconia was selected to expand the taxonomy of available defective systems acting as a qubit. To theoretically prove the feasibility of its qubit applications, investigation of the electronic and magneto-optical properties of the neutral VOMoZr center was carried out via first-principles calculations. The center possesses a trigonal symmetry (C3v) with a spin-triplet ground state (GS). The molecular orbital combinations were qualitatively analyzed by using the group theory. For guiding the qubit-specific manipulation, its GS zero-field splitting was investigated and measured to be 2208.29 MHz, its zero-phonon line was located at 1.03 eV, and the Stoke and anti-Stoke shifts were at 201.8 and 136.5 meV, respectively. This study shows that the neutral VOMoZr center is competent for a qubit and paves the way toward the further implementation of qubit applications based on the neutral VOMoZr center.