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000893079 1001_ $$0P:(DE-Juel1)177041$$aShehada, Sufyan$$b0$$eCorresponding author$$ufzj
000893079 245__ $$aTrends in the hyperfine interactions of magnetic adatoms on thin insulating layers
000893079 260__ $$aLondon$$bNature Publ. Group$$c2021
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000893079 520__ $$aNuclear 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.
000893079 536__ $$0G:(DE-HGF)POF4-521$$a521 - Quantum Materials (POF4-521)$$cPOF4-521$$fPOF IV$$x0
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000893079 7001_ $$0P:(DE-Juel1)145395$$ados Santos Dias, Manuel$$b1
000893079 7001_ $$0P:(DE-Juel1)162225$$aGuimarães, Filipe Souza Mendes$$b2
000893079 7001_ $$0P:(DE-HGF)0$$aAbusaa, Muayad$$b3
000893079 7001_ $$0P:(DE-Juel1)130805$$aLounis, Samir$$b4$$eCorresponding author$$ufzj
000893079 773__ $$0PERI:(DE-600)2843287-3$$a10.1038/s41524-021-00556-y$$gVol. 7, no. 1, p. 87$$n1$$p87$$tnpj computational materials$$v7$$x2057-3960$$y2021
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000893079 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)177041$$aForschungszentrum Jülich$$b0$$kFZJ
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000893079 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
000893079 9131_ $$0G:(DE-HGF)POF4-511$$1G:(DE-HGF)POF4-510$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$aDE-HGF$$bKey Technologies$$lEngineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action$$vEnabling Computational- & Data-Intensive Science and Engineering$$x1
000893079 9130_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
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