Theory of the charge response of the boron-vacancy spin in monolayer hexagonal boron nitride
Abstract
The boron vacancy VB− in hexagonal boron nitride is a leading two-dimensional spin sensor, but the microscopic connection between nearby charge positions and its spin Hamiltonian remains poorly understood. Calculations for carbon and oxygen donors 3.85--8.08 mathringA away show that direction matters, not only distance. In the frozen lattice, reversing a carbon donor's azimuth at 4.35 mathringA (C1 to C1m) more than halves |E| and turns its axis across the mirror line. The ratio is 0.467 with the Perdew--Burke--Ernzerhof (PBE) functional, against 1 for distance alone. A field-plus-gradient model fitted to six donor configurations, including C1 but excluding C1m, predicted a ratio of 0.443 before C1m was calculated. Heyd--Scuseria--Ernzerhof hybrid statics give 0.432 and PBE relaxation 0.600. Exploratory analysis suggests why direction matters: a charge's potential differs at the three vacancy nitrogens and moves the spin of the two e' holes among them, more when the charge faces one nitrogen than the gap between two. E follows this spin imbalance through one constant, c≈8 GHz per μB, across donors and applied fields, whereas in PBE D is nearly insensitive to it. A three-site model with one fitted screening constant reproduces the frozen-lattice E to 83 MHz rms. Results are for one charge state in a free-standing monolayer; absolute |E| varies by tens of percent across approximations.
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BibTeX
@misc{dongyeon2026theory,
title = {{Theory of the charge response of the boron-vacancy spin in monolayer hexagonal boron nitride}},
author = {Dongyeon and Kim and Theodore Scharlotta and Daniel Hashemi},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.02137},
eprint = {2611.02137},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.02137},
}
RIS
TY - UNPB
TI - Theory of the charge response of the boron-vacancy spin in monolayer hexagonal boron nitride
AU - Dongyeon
AU - Kim
AU - Theodore Scharlotta
AU - Daniel Hashemi
PY - 2026
DA - 2026/11/01
PB - arXiv
DO - 10.48550/arxiv.2611.02137
UR - https://arxiv.org/abs/2611.02137
AB - The boron vacancy V_B^− in hexagonal boron nitride is a leading two-dimensional spin sensor, but the microscopic connection between nearby charge positions and its spin Hamiltonian remains poorly understood. Calculations for carbon and oxygen donors 3.85--8.08 mathringA away show that direction matters, not only distance. In the frozen lattice, reversing a carbon donor's azimuth at 4.35 mathringA (C1 to C1m) more than halves |E| and turns its axis across the mirror line. The ratio is 0.467 with the Perdew--Burke--Ernzerhof (PBE) functional, against 1 for distance alone. A field-plus-gradient model fitted to six donor configurations, including C1 but excluding C1m, predicted a ratio of 0.443 before C1m was calculated. Heyd--Scuseria--Ernzerhof hybrid statics give 0.432 and PBE relaxation 0.600. Exploratory analysis suggests why direction matters: a charge's potential differs at the three vacancy nitrogens and moves the spin of the two e' holes among them, more when the charge faces one nitrogen than the gap between two. E follows this spin imbalance through one constant, c≈8 GHz per μ_B, across donors and applied fields, whereas in PBE D is nearly insensitive to it. A three-site model with one fitted screening constant reproduces the frozen-lattice E to 83 MHz rms. Results are for one charge state in a free-standing monolayer; absolute |E| varies by tens of percent across approximations.
ER -