Ground State Theory of delta-Pu

Abstract

Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U, the calculation predicts a 5f5 atomic-like configuration with L=5, S=5/2, and J=5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.