GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting

Abstract

We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the face-centered cubic (fcc) unit cell. We span unit-cell volumes ranging from 10% greater than the equilibrium volume of the $\delta$ phase to 90 % of the equivalent for the $\alpha$ phase of Pu. The self-consistent $GW$ quasiparticle energies are compared to those obtained within the Local Density Approximation (LDA). The goal of the calculations is to understand systematic trends in the effects of electronic correlations on the quasiparticle energy bands of Pu as a function of the localization of the $f$ orbitals. We show that correlation effects narrow the $f$ bands in two significantly different ways. Besides the expected narrowing of individual $f$ bands (flatter dispersion), we find that an even more significant effect on the $f$ bands is a decrease in the crystal-field splitting of the different bands.

9 pages, 7 figures, 3 tables

References in corpus (4)

• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• GW method applied to localized 4f electron systems
• Many-body Electronic Structure of Metallic alpha-Uranium
• Strain-Induced Conduction Band Spin Splitting in GaAs from First Principles Calculations