Orbital-dependent correlations in PuCoGa${}_5$

Abstract

We investigate the normal state of the superconducting compound PuCoGa${}_5$ using the combination of density functional theory (DFT) and dynamical mean field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the vertex-corrected one-crossing approximation (OCA) as the impurity solvers. Our DFT+DMFT(CTQMC) calculations suggest a strong tendency of Pu-5$f$ orbitals to differentiate at low temperatures. The renormalized 5$f_{5/2}$ states exhibit a Fermi-liquid behavior whereas one electron in the 5$f_{7/2}$ states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of 5$f_{7/2}$ spectral weight from the Fermi level relative to DFT. We corroborate these conclusions with DFT+DMFT(OCA) calculations which demonstrate that 5$f_{5/2}$ electrons have a much larger Kondo scale than the 5$f_{7/2}$.

References in corpus (7)

• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• What is the valence of a correlated solid? The double life of delta-plutonium
• Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5
• Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO${}_2$
• Hund's induced Fermi-liquid instabilities and enhanced quasiparticle interactions
• Orbital-differentiated coherence-incoherence crossover identified by photoemission spectroscopy in LiFeAs
• Extended Nuclear Quadrupole Resonance Study of the Heavy-Fermion Superconductor PuCoGa${}_5$

Cited by in corpus (3)

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