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Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5349-3318
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-8239-1241
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5571-0814
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2024 (English)In: npj Computational Materials, E-ISSN 2057-3960, Vol. 10, no 1, article id 109Article in journal (Refereed) Published
Abstract [en]

Color centers in diamond are at the forefront of the second quantum revolution. A handful of defects are in use, and finding ones with all the desired properties for quantum applications is arduous. By using high-throughput calculations, we screen 21,607 defects in diamond and collect the results in the ADAQ database. Upon exploring this database, we find not only the known defects but also several unexplored defects. Specifically, defects containing sodium stand out as particularly relevant because of their high spins and predicted improved optical properties compared to the NV center. Hence, we studied these in detail, employing high-accuracy theoretical calculations. The single sodium substitutional (NaC) has various charge states with spin ranging from 0.5 to 1.5, ZPL in the near-infrared, and a high Debye-Waller factor, making it ideal for biological quantum applications. The sodium vacancy (NaV) has a ZPL in the visible region and a potential rare spin-2 ground state. Our results show sodium implantation yields many interesting spin defects that are valuable additions to the arsenal of point defects in diamond studied for quantum applications.

Place, publisher, year, edition, pages
NATURE PORTFOLIO , 2024. Vol. 10, no 1, article id 109
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-204327DOI: 10.1038/s41524-024-01292-9ISI: 001230286700002OAI: oai:DiVA.org:liu-204327DiVA, id: diva2:1868212
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2018.0071]; Swedish Government Strategic Research Area Swedish e-science Research Centre (SeRC); Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoeping University; Knut and Alice Wallenberg Foundation through the Wallenberg Centre for Quantum Technology (WACQT); Swedish Research Council [2020-05402, 2022-06725, 2018-05973, 200900971]; [2022-00276]

Available from: 2024-06-11 Created: 2024-06-11 Last updated: 2024-06-11

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