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

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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 ... continued below

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Albers, Robert C; Chantis, Athanasios N; Svane, Axel & Christensen, Niels E January 1, 2009.

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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

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  • Journal Name: Publication in the Philosophical Magazine

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  • Report No.: LA-UR-09-00849
  • Report No.: LA-UR-09-849
  • Grant Number: AC52-06NA25396
  • Office of Scientific & Technical Information Report Number: 956411
  • Archival Resource Key: ark:/67531/metadc929752

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  • January 1, 2009

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  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 6:32 p.m.

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Albers, Robert C; Chantis, Athanasios N; Svane, Axel & Christensen, Niels E. GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting, article, January 1, 2009; [New Mexico]. (digital.library.unt.edu/ark:/67531/metadc929752/: accessed November 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.