Effect of Coulomb correlations on the electronic structure of PuCoGa(5)

Phys Rev Lett. 2005 Jan 14;94(1):016401. doi: 10.1103/PhysRevLett.94.016401. Epub 2005 Jan 3.

Abstract

We investigate the effect of strong Coulomb correlations on the electronic structure of the Pu-based superconductor PuCoGa5 by employing the relativistic local spin density approximation+ Hubbard U (LSDA+U) method. The inclusion of intra-atomic Coulomb U and exchange J parameters leads to a significant reconstruction of the f states electronic structure over that given by the LSDA approach. At variance with the LSDA, the LSDA+U suggests "jj"-like coupling for the Pu 5f manifold.