3,564 research outputs found
GW quasiparticle calculations with spin-orbit coupling for the light actinides
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 using a one-shot GW approximation that includes
spin-orbit coupling within a full potential LAPW framework. 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.Comment: Accepted and to appear in Phys. Rev.
- …