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

Somjit, Vrindaa; Davidsson, Joel; Jin, Yu; Galli, Giulia

doi:10.1038/s41524-025-01558-w

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

Journal Article · Mon Mar 17 00:00:00 UTC 2025 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-025-01558-w · OSTI ID:2574946

Somjit, Vrindaa ^[1];

^[2];

^[3];

^[4]

Argonne National Laboratory (ANL), Argonne, IL (United States)
Linköping University (Sweden)
Univ. of Chicago, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States)

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Air Force Office of Scientific Research (AFOSR); Knut and Alice Wallenberg Foundation; National Energy Research Scientific Computing Center (NERSC); Swedish Research Council; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2574946

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 11; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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

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