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

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