Temperature-driven 5f itinerant–localized crossover in the heavy-fermion compound PuIn3

The temperature-dependent evolution pattern of $5f$ electrons helps to elucidate the long-standing itinerant-localized dual nature in plutonium-based compounds. In this work, we investigate the correlated electronic states of $\mathrm{Pu}{\mathrm{In}}₃$ dependence on temperature by using a combination of the density functional theory and the dynamical mean-field theory. Not only is the experimental photoemission spectroscopy reproduced, but also a $5f$ itinerant-localized crossover is identified. Moreover, it is found that the quasiparticle multiplets from the many-body transitions gradually enhance with decreasing temperature, accompanied by the hybridizations with $5f$ electrons and conduction bands. The temperature-induced variation of Fermi surface topology suggests a possible electronic Lifshitz transition and the onset of magnetic order at low temperature. Finally, the ubiquitous existence orbital selective $5f$ electronic correlation is also discovered in $\mathrm{Pu}{\mathrm{In}}₃$. These illuminating results shall enrich the understanding on Pu-based compounds and serve as critical predictions for ongoing experimental research.