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.
*This work was supported by U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, the LANL LDRD Program, and the Europe VR Program.
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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
