GW quasiparticle calculations with spin-orbit coupling for the light actinides

ORAL

Abstract

We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of Np, U, and Pu within a one-shot and spin-orbit coupling enabled formulation of the GW approximation within a full potential LAPWframework. We also present RPA screened effective Coulomb interactions for the f -electron orbitals for different lattice constants, and show that there is an increased contribution from electron-electron correlation in these systems for expanded lattices. We find a significant amount of electronic correlation in these highly localized electronic systems.

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Authors

  • Towfiq Ahmed

    Los Alamos National Laboratory

  • Robert C. Albers

    Los Alamos National Laboratory

  • A.V. Balatsky

    Los Alamos National Laboratory; NORDITA, KTH Royal Institute of Technology and Stockholm University, Stockholm, Sweden, LANL, Los Alamos National Laboratory, Department of Physics and Astronomy, James Madison University, Harrisonburg, VA 22807

  • Christoph Friedrich

    Peter Grunberg Institut and Institute for Advanced Simulation, Germany

  • Jian-Xin Zhu

    Los Alamos National Laboratory, Theoretical Division and Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, Theoretical Division and Center for Integrated Technologies, Los Alamos National Laboratory, Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, Los Alamos National Lab, Theoretical Division and Center for Nonlinear Studies, LANL, Los Alamos, New Mexico 87545, USA, Los Alamos Natl Lab