1999/08/27 by Sergey Y. Savrasov, S. Savrasov, Gabriel Kotliar +3 · 2 citations
Materials Science · Physics and Astronomy · #Algorithm #Atomic physics #Computer science #Ground state #Iron-based superconductors research #Physics #Physics of Superconductivity and Magnetism #Rare-earth and actinide compounds #Spin (aerodynamics) #Thermodynamics #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.84.3670
4 pages, 1 postscript figure, 1 jpg figure (viewable via Netscape, IE)
arxiv created 1999/08/27 · openalex publication_date 2000/04/17 · openalex created_date 2016/06/24 · arxiv updated 2016/08/31 · openalex updated_date 2026/08/05
Correlation effects are important for making predictions in the \ensuremathδ 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 atomiclike configuration with L\phantom\rule0ex0ex=\phantom\rule0ex0ex5, S\phantom\rule0ex0ex=\phantom\rule0ex0ex5/2, and J\phantom\rule0ex0ex=\phantom\rule0ex0ex5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.