Description: Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers

This title appears in the Scientific Report : 2021

Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers

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). In...

Personal Name(s):	Shehada, Sufyan (Corresponding author)
	dos Santos Dias, Manuel / Guimarães, Filipe Souza Mendes / Abusaa, Muayad / Lounis, Samir (Corresponding author)
Contributing Institute:	Quanten-Theorie der Materialien; IAS-1 Jülich Supercomputing Center; JSC JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1
Published in:	npj computational materials, 7 (2021) 1, S. 87
Imprint:	London Nature Publ. Group 2021
DOI:	10.1038/s41524-021-00556-y
Document Type:	Journal Article
Research Program:	Enabling Computational- & Data-Intensive Science and Engineering Quantum Materials
Link:	Get full text OpenAccess
	Publikationsportal JuSER

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.

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.