Accurate description of the electronic states of the VB- center in hBN by wavefunction theory
Abstract
Ensembles of negatively charged boron vacancy (VB-) centers in hexagonal boron nitride (hBN) have emerged as a two-dimensional spin qubit system interfaced with optics to advance nanoscale quantum sensing. However, a comprehensive description of its optically detected magnetic resonance (ODMR) signal remains challenging due to the strongly correlated nature of the excited electronic states involved in its optical cycle. In this work, we model the energetics, structural relaxation, and transition rates of the VB- center using a high-level wave-function-based electron correlation method (CASSCF-NEVPT2). We provide a thorough analysis of the excited state fine structure and pseudo Jahn-Teller effects, singlet-triplet quasi-degeneracies, photoluminescence parameters, intersystem crossing pathways, and stress-dependence of the fine structure and decay parameters. Our findings not only clarify the fundamental behavior of the VB- center in hBN but also establish the theoretical foundation for advancing the VB- center's readout for integrated 2D quantum sensors.
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BibTeX
@misc{benedek2026accurate,
title = {{Accurate description of the electronic states of the V$_\textB^-$ center in hBN by wavefunction theory}},
author = {Zsolt Benedek and Ádám Ganyecz and Oscar Bulancea-Lindvall and Gergely Barcza and Viktor Ivády},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2605.04283},
eprint = {2605.04283},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.04283},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Accurate description of the electronic states of the V_B^- center in hBN by wavefunction theory
AU - Zsolt Benedek
AU - Ádám Ganyecz
AU - Oscar Bulancea-Lindvall
AU - Gergely Barcza
AU - Viktor Ivády
PY - 2026
DA - 2026/09/29
PB - arXiv
DO - 10.48550/arxiv.2605.04283
UR - https://arxiv.org/abs/2605.04283
AB - Ensembles of negatively charged boron vacancy (V_B^-) centers in hexagonal boron nitride (hBN) have emerged as a two-dimensional spin qubit system interfaced with optics to advance nanoscale quantum sensing. However, a comprehensive description of its optically detected magnetic resonance (ODMR) signal remains challenging due to the strongly correlated nature of the excited electronic states involved in its optical cycle. In this work, we model the energetics, structural relaxation, and transition rates of the V_B^- center using a high-level wave-function-based electron correlation method (CASSCF-NEVPT2). We provide a thorough analysis of the excited state fine structure and pseudo Jahn-Teller effects, singlet-triplet quasi-degeneracies, photoluminescence parameters, intersystem crossing pathways, and stress-dependence of the fine structure and decay parameters. Our findings not only clarify the fundamental behavior of the V_B^- center in hBN but also establish the theoretical foundation for advancing the V_B^- center's readout for integrated 2D quantum sensors.
ER -