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

Abstract

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 PuIn3 dependence on temperature by using a combination of the density functional theory and the dynamical mean-field theory. Not only the experimental photoemission spectroscopy is correctly reproduced, but also a possible hidden 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 electron correlation is also discovered in PuIn3. These illuminating results shall enrich the understanding on Pu-based compounds and serve as critical predictions for ongoing experimental research.

arXiv comment9 pages, 8 figures

References in corpus (19)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Nature of the 5f states in actinide metals
• What is the valence of a correlated solid? The double life of delta-plutonium
• Numerical extraction of de Haas - van Alphen frequencies from calculated band energies
• Absence of magnetic moments in plutonium
• The Valence-Fluctuating Ground State of Plutonium
• Photoemission and the Electronic Structure of PuCoGa5
• Plutonium hexaboride is a correlated topological insulator
• Strong-coupling d-wave superconductivity in PuCoGa_5 probed by point contact spectroscopy
• Valence Fluctuations and Quasiparticle Multiplets in Pu Chalcogenides and Pnictides
• Spin-fluctuations and the peak-dip-hump feature in the photoemission spectrum of actinides
• Nature of the 5$f$ electronic structure of plutonium
• Plutonium-Based Heavy-Fermion Systems
• Electronic Correlation Induced Expansion of Compensated Electron and Hole Fermi Pockets in delta-Plutonium
• Site and orbital selective correlations in $\beta$-Pu
• ${}^{239}$Pu nuclear magnetic resonance in the candidate topological insulator PuB${}_4$
• Fermi surface topology and de Hass-van Alphen orbits in PuIn${}_3$ and PuSn${}_3$ compounds

Cited by in corpus (4)

• Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides
• Unraveling exotic 5$f$ states and paramagnetic phase of PuSn${}_3$
• Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics
• Correlated 5f electronic states and phase stability in americium under high pressure: Insights from DFT+DMFT calculations