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arXiv · 2305.12195

Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics

Haiyan Lu·Li Huang
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Abstract

The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds AnSn3 (An=U, Np, Pu) by using a combination of the density functional theory and the embedded dynamical mean-field approach. The obvious narrow flat 5f electronic band with remarkable spectral weight emerges in the vicinity of Fermi level for three compounds. Subsequently the significant hybridization between 5f states and conduction bands opens evident gaps together with conspicuous valence state fluctuations jointly indicating the partially itinerant 5f electrons. Especially, prominent quasiparticle multiplets only appear in PuSn3 due to the sizable valence state fluctuations and multiple competing atomic eigenstates. Therefore itinerant 5f states tend to involve in active chemical bonding, restraining the formation of local magnetic moment of actinide atoms, which partly elucidates the underlying mechanism of paramagnetic USn3 and PuSn3, as well as itinerant-electron antiferromagnetic NpSn3. Correspondingly, the 5f electronic correlation strength expressed in band renormalization and electron effective masse intertwines with itinerant-localized 5f states. Consequently, detail electronic structure of 5f states dependence on actinide series shall gain deep insight into our understanding of AnSn3 (An=U, Np, Pu) intermetallics and promote ongoing research.

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Haiyan Lu, Li Huang. 2023-05-20. Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics. https://doi.org/10.1103/physrevb.108.165109

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