Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces

• URL: http://arxiv.org/abs/2412.14078v1
• Date: Wed, 18 Dec 2024 17:23:38 GMT
• Title: Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
• Authors: Sumanta Bhandary, Emiliano Poli, Gilberto Teobaldi, David D. O'Regan,
• Abstract summary: We show that the orbital-dependent hybridization and electron correlation together result in strong charge and spin fluctuations. Our results highlight the importance of quantum fluctuations in metal-contacted molecular devices.
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• Abstract: Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly influenced by the quantum fluctuations that arise at the inevitable metal-molecule interface in a device architecture. In this study, we have systematically investigated the dynamical screening effects in phthalocyanine molecules hosting a series of transition-metal ions (Ti, V, Cr, Mn, Fe, Co, and Ni) in contact with the Cu(111) surface. Using comprehensive density functional theory plus Anderson's Impurity Model calculations, we show that the orbital-dependent hybridization and electron correlation together result in strong charge and spin fluctuations. While the instantaneous spin moments of the transition-metal ions are near atomic-like, we find that screening gives rise to considerable lowering or even quenching of these. Our results highlight the importance of quantum fluctuations in metal-contacted molecular devices, which may influence the results obtained from theoretical or experimental probes, depending on their possibly material-dependent characteristic sampling time-scales.

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