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Title: Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers
Authors: Shehada, Sufyan $Other$Palestinian
dos Santos Dias, Manuel $Other$Other
Souza Mendes Guimarães, Filipe $Other$Other
Abusaa, Muayad $AAUP$Palestinian
Issue Date: 8-Jun-2021
Publisher: npj Computational Materials
Citation: Shehada, S., dos Santos Dias, M., Guimarães, F.S.M. et al. Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers. npj Comput Mater 7, 87 (2021).
Series/Report no.: 7;87
Abstract: 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.
ISSN: ISSN 20573960
Appears in Collections:Faculty & Staff Scientific Research publications

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