This title appears in the Scientific Report : 2021 
Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers
Shehada, Sufyan (Corresponding author)
dos Santos Dias, Manuel / Guimarães, Filipe Souza Mendes / Abusaa, Muayad / Lounis, Samir (Corresponding author)
Quanten-Theorie der Materialien; IAS-1
Jülich Supercomputing Center; JSC
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
npj computational materials, 7 (2021) 1, S. 87
London Nature Publ. Group 2021
10.1038/s41524-021-00556-y
Journal Article
Enabling Computational- & Data-Intensive Science and Engineering
Quantum Materials
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OpenAccess
Please use the identifier: http://dx.doi.org/10.1038/s41524-021-00556-y in citations.
Please use the identifier: http://hdl.handle.net/2128/28153 in citations.

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520 |a Nuclear spins are among the potential candidates prospected for quantum information technology. A recent breakthrough enabled to atomically resolve their interaction with the electron spin, the so-called hyperfine interaction, within individual atoms utilizing scanning tunneling microscopy (STM). Intriguingly, this was only realized for a few species put on a two-layers thick MgO. Here, we systematically quantify from first-principles the hyperfine interactions of the whole series of 3d transition adatoms deposited on various thicknesses of MgO, NaF, NaCl, h–BN, and Cu2N films. We identify the adatom-substrate complexes with the largest hyperfine interactions and unveil the main trends and exceptions. We reveal the core mechanisms at play, such as the interplay of the local bonding geometry and the chemical nature of the thin films, which trigger transitions between high- and low-spin states accompanied with subtle internal rearrangements of the magnetic electrons. By providing a general map of hyperfine interactions, our work has immediate implications in future STM investigations aiming at detecting and realizing quantum concepts hinging on nuclear spins. 
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700 1 |a Lounis, Samir  |0 P:(DE-Juel1)130805  |b 4  |e Corresponding author  |u fzj 
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