Electronic structure and correlation effects in PuCoIn5 as compared to PuCoGa5
Los Alamos National Laboratory - Los Alamos, NM 87545, USA
2 Rutgers University - Piscataway, NJ 08854, USA
Accepted: 31 January 2012
Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory (DFT) within the generalized gradient approximation (GGA) together with dynamical mean-field theory (DMFT), we present a comparative study of the electronic structure of superconducting PuCoIn5 with an expanded unit cell volume relative to its PuCoGa5 cousin. Overall, a similar GGA-based electronic structure, including the density of states, energy dispersion, and Fermi surface topology, was found for both compounds. The GGA Pu 5f band was narrower in PuCoIn5 than in PuCoGa5 due to the expanded lattice, resulting in an effective reduction of Kondo screening in the former system, as also shown by our DMFT calculations.
PACS: 71.27.+a – Strongly correlated electron systems; heavy fermions / 74.20.Pq – Electronic structure calculations / 74.25.Jb – Electronic structure (photoemission, etc.)
© EPLA, 2012