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001014931 0247_ $$2datacite_doi$$a10.34734/FZJ-2023-03486
001014931 037__ $$aFZJ-2023-03486
001014931 1001_ $$0P:(DE-Juel1)177041$$aShehada, Sufyan$$b0$$eCorresponding author$$ufzj
001014931 245__ $$aAb-initio investigation of the interplay between the hyperfine interaction and complex magnetism at the nanoscale$$f - 2023-08-14
001014931 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2023
001014931 300__ $$aix, xi, 119
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001014931 4900_ $$aSchriften des Forschungszentrums Jülich Reihe Schlüsseltechnologien / Key Technologies$$v272
001014931 502__ $$aDissertation, RWTH Aachen University, 2023$$bDissertation$$cRWTH Aachen University$$d2023
001014931 520__ $$aGroundbreaking advances in quantum technologies have recently been achieved through the use of innovative scanning tunneling microscopy techniques that demonstrate nuclear magnetometry of single magnetic adatoms. The weak hyperfine interaction between the nuclear and electron spins is atomically resolved, representing a significant step towards realizing quantum devices based on well-shielded individual nuclear spins that are impervious to environmental disturbances. Such nuclear spins could represent an ideal realization of qubits constructed atom-by-atom on surfaces. Notably, these experimental works have so far only yielded successful measurements on the hyperfine interaction for a selection of few chemical species adsorbed on twolayer thick MgO deposited on a Ag surface. This represents a rather unexplored topic of interest to the broad quantum computational and experimental community aimed at exploring hyperfine interactions and nuclear spins to encode quantum information. To broaden the scope of this emergent topic, we present an extensive first-principles computational study of the hyperfine interaction of the complete series of 3d transition-metal adatoms deposited on diverse thicknesses of insulating thin films of experimental interest, including MgO, NaF, NaCl, h–BN, and Cu2N films. The investigation identifies the atoms and substrates that trigger the most efficient hyperfine interactions and uncovers the relevant trends. Physical mechanisms are meticulously analyzed, and a valuable map of the hyperfine interactions that will guide corresponding experimental and theoretical communities is summarized
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001014931 9141_ $$y2023
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001014931 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
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