Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa5and PuRhGa5superconductors

Abstract

We report electronic structure calculations of PuCoGa${}_{5}$ and PuRhGa${}_{5}$ superconductors. The band structure, electric field gradients, and Fermi surface topologies were investigated using two methods of correlated band theory, namely the conventional static mean-field LDA$+$$U$ and the local density matrix approximation (LDMA). The latter is based on the Hubbard-I approximation and includes intra-atomic dynamical correlations in a self-consistent manner. Our results show that although LDA$+$$U$ and LDMA calculations do not significantly modify the Fermi surface topologies compared to LDA, they do lead to a substantial reduction of the $f$ character of the electronic states at the Fermi energy. The calculations indicate presence of a pseudogap in the electronic spectrum. We achieve a good agreement between calculated and experimental nuclear quadrupolar resonance frequencies and a fairly good agreement between calculated and experimental photoemission spectra. Our findings can be important for the theory of superconductivity in PuCoGa${}_{5}$ and related compounds.