GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting
- Los Alamos National Laboratory
- UNIV OF AARRHUS
- UNIV OF AARHUS
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 8 phase to 90 % of the equivalent for the a 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 J 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
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 956411
- Report Number(s):
- LA-UR-09-00849; LA-UR-09-849; TRN: US1004054
- Journal Information:
- Philosophical Magazine (2003, Print), Journal Name: Philosophical Magazine (2003, Print); ISSN 1478-6435
- Country of Publication:
- United States
- Language:
- English
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