Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00538022" target="_blank" >RIV/61388955:_____/20:00538022 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0315856" target="_blank" >http://hdl.handle.net/11104/0315856</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41524-020-0305-x" target="_blank" >10.1038/s41524-020-0305-x</a>
Alternative languages
Result language
angličtina
Original language name
Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
NPJ Computational
ISSN
2057-3960
e-ISSN
—
Volume of the periodical
6
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
41
UT code for WoS article
000528385800001
EID of the result in the Scopus database
2-s2.0-85083862127