An NV− center in magnesium oxide as a spin qubit for hybrid quantum technologies

• Published in: npj computational materials Vol. 11; no. 1; pp. 74 - 12
• Main Authors: Somjit, Vrindaa, Davidsson, Joel, Jin, Yu, Galli, Giulia
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 17.03.2025; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034/1038; 639/301/119/995; Characterization and Evaluation of Materials; Chemistry and Materials Science; Computational Intelligence; Coupling; Debye-Waller factor; Defects; Electronic properties and materials; Electronic structure; First principles; Interaction parameters; Localization; Magnesium; Magnesium oxide; Materials Science; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Molecular beam epitaxy; Nitrogen; Optical properties; oxide; Parameter identification; Phonons; Quantum sensors; Qubits (quantum computing); spin defect; Superconductors (materials); Tensors; Theoretical; Thin films
• ISSN: 2057-3960; 2057-3960
• DOI: 10.1038/s41524-025-01558-w

Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.