Electronic and magnetic properties of the uranium and plutonium dipnictides

ORAL

Abstract

First-principles electronic structure calculations have been performed for uranium and plutonium dipnictides based on density functional theory. The magnetism in these compounds is investigated first with spin-polarization only and then also with an orbital-polarization correction. It is found that the inclusion of the orbital-polarization correction improves the comparison between theory and experiment. The Fermi surface topology and the determination of extremal orbitals are also presented.

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Authors

  • R. C. Albers

    • Los Alamos National Laboratory

  • Jian-Xin Zhu

    • Los Alamos National Laboratory
    • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, U.S.A.
    • Theoretical Division, Los Alamos National Laboratory

  • S. Rudin

    • Los Alamos National Laboratory

  • M. D. Jones

    • SUNY at Buffalo

  • A. K. McMahan

    • Lawrence Livermore National Laboratory

  • J. M. Wills

    • Los Alamos National Laboratory