Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride

Viktor Ivády, Gergely Barcza, Gergő Thiering, Song Li, Hanen Hamdi, Jyh Pin Chou, Örs Legeza, Adam Gali

Research output: Contribution to journalArticle


Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible for recently observed optically detected magnetic resonance signal. Here, we report ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory methods. By establishing the nature of the bright and dark states as well as the position of the energy levels, we provide a complete description of the magneto-optical properties and corresponding radiative and non-radiative routes which are responsible for the optical spin polarization and spin dependent luminescence of the defect. Our findings pave the way toward advancing the identification and characterization of room temperature quantum bits in two-dimensional solids.

Original languageEnglish
Article number41
Journalnpj Computational Materials
Issue number1
Publication statusPublished - Dec 1 2020


ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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