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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

NPJ Computational

ISSN

2057-3960

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

41

Kód UT WoS článku

000528385800001

EID výsledku v databázi Scopus

2-s2.0-85083862127