First-principles Calculations of Random 1D Nitrogen Vacancy Spin Chains in Diamond

POSTER

Abstract

Nitrogen vacancy (NV) centers in diamond are a promising solid-state platform for quantum applications thanks to their highly coherent, controllable, and readable spin-states at room temperature. Recent experimental progress has made it possible to create nearly one-dimensional chains of coupled NV centers[1]. Understanding the spin-spin interactions and optical properties of these quasi-random spin chains is important for using them for quantum applications. Here, we present first-principles calculations of the electronic and optical properties of the NV center in diamond. Using the extracted localized wavefunctions, we construct many-body defect states and compute the NV-NV dipole interaction tensor as a function of distance and orientation. These interaction tensors are used to model the dynamics and optical properties of a spin-1chain with random couplings.​

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[1] Liu, W., Leino, A. A. M., Persaud, A., Ji, Q., Jhuria, K., et al. (2025). Optical and spin properties of nitrogenvacancy centers formed along the tracks of high-energy heavy ions. arXiv [Quant-Ph]. Retrieved fromhttp://arxiv.org/abs/2403.03570

*This work was supported by the Office of Science, Office of Fusion Energy Sciences, of the U.S. Department of Energy, under Contract No. DE-AC02-05CH11231. L.Z.T. and V.I. were supported by the Molecular Foundry, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 using NERSC award NERSC DDR-ERCAP0025754. B.K. acknowledges support from the NSF QLCI programme through grant number OMA-2016245, and the NSF QuIC-TAQS award 2137645.

Presenters

  • Makena N Kaiman

    • Virginia Tech

Authors

  • Makena N Kaiman

    • Virginia Tech

  • Benjamin G Burdick

    • Virginia Tech

  • Abigail VanCoevering

    • Virginia Tech

  • guangzhao chen

    • Lawrence Berkeley National Lab

  • Wei Liu

    • Lawrence Berkeley National Laboratory

  • Thomas Schenkel

    • University of California, Berkeley

  • Liang Z Tan

    • Lawrence Berkeley National Laboratory

  • Vsevolod M Ivanov

    • Virginia Tech