Ground state theory of delta-Pu
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 5f(5) atomiclike configuration with L = 5, S = 5/2, and J = 5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.
Savrasov
SY
Department of Physics and Astronomy and Center for Condensed Matter Theory, Rutgers University, Piscataway, New Jersey 08854-8019, USA.
Kotliar
G