Placement-driven reversal of preferred spin alignment in monolayer hBN vacancy pairs

arXiv:2609.33714 (cond-mat)

Abstract:The negatively charged boron vacancy is an optically addressable spin centre in hexagonal boron nitride (hBN), but bringing two vacancies together introduces electronic interactions absent from the isolated-defect picture. Here we use density-functional theory at total charge q = -2 to show that atomic-scale placement reverses the preferred collinear spin alignment in monolayer hBN. Among seven configurations, the closest pair, separated by 4.3 angstrom, favours parallel alignment by 27.6 meV within the semilocal approximation. Moving one vacancy by a single lattice vector reverses the preference, and a 7.5 angstrom pair favours antiparallel alignment by 50.7 meV. Numerical controls change these two reference splittings by less than 1 meV; hybrid-functional calculations retain their signs while substantially changing their magnitudes. Local distortions connect the antiparallel preference at 7.5 angstrom to changes in vacancy-state hybridization along an intervening atomic chain. The closest pair instead exhibits a contact-localized spin-density contrast and constrained angular energies that depart from the bilinear Heisenberg form. These results identify a placement-sensitive regime of interacting defects and provide a microscopic foundation for investigating coupled spin centres in atomically thin materials.

Materials Science (cond-mat.mtrl-sci); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Quantum Physics (quant-ph)

arXiv:2609.33714 [cond-mat.mtrl-sci]

(or arXiv:2609.33714v1 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2609.33714 arXiv-issued DOI via DataCite (pending registration)

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