Electronic Structure and Correlation Effects in PuCoIn$_5$ as Compared to PuCoGa$_5$

ORAL

Abstract

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 PuCoIn$_5$. 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 PuCoIn$_5$ with an expanded unit cell volume relative to its PuCoGa$_5$ 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 5$f$ band was narrower in PuCoIn$_5$ than in PuCoGa$_5$ due to the expanded lattice, resulting in an effective reduction of Kondo screening in the former system, as also shown by our DMFT calculations.

*This work was supported by U. S. DOE at LANL, Office of Basic Energy Sciences, and LANL LDRD Program.

Authors

  • Jian-Xin Zhu

    • Theoretical Division, Los Alamos National Laboratory
    • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
    • Los Alamos National Laboratory
    • Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
  • P.H. Tobash

    • Los Alamos National Laboratory
  • E.D. Bauer

    • Los Alamos National Laboratory
  • F. Ronning

    • Los Alamos National Laboratory
  • B.L. Scott

    • Los Alamos National Laboratory
  • K. Haule

    • Rutgers University
  • G. Kotliar

    • Rutgers University
  • R.C. Albers

    • Los Alamos National Laboratory
  • J.M. Wills

    • Los Alamos National Laboratory