TY  - JOUR
AU  - Shehada, Sufyan
AU  - dos Santos Dias, Manuel
AU  - Guimarães, Filipe Souza Mendes
AU  - Abusaa, Muayad
AU  - Lounis, Samir
TI  - Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers
JO  - npj computational materials
VL  - 7
IS  - 1
SN  - 2057-3960
CY  - London
PB  - Nature Publ. Group
M1  - FZJ-2021-02547
SP  - 87
PY  - 2021
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000662817700002
DO  - DOI:10.1038/s41524-021-00556-y
UR  - https://juser.fz-juelich.de/record/893079
ER  -