We investigate the normal state of the superconducting compound PuCoGa5 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-5f orbitals to differentiate at low temperatures. The renormalized 5f5/2 states exhibit a Fermi-liquid behavior whereas one electron in the 5f7/2 states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of 5f7/2 spectral weight from the Fermi level relative to DFT. We corroborate these conclusions with DFT+DMFT (OCA) calculations which demonstrate that 5f5/2 electrons have a much larger Kondo scale than the 5f7/2.

• Received 12 October 2017
• Revised 8 January 2018

DOI:https://doi.org/10.1103/PhysRevB.98.035143