Many-body Electronic Structure of Metallic alpha-Uranium

Abstract

We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been treated by a first-principles method beyond the level of the generalized gradient approximation (GGA) to the local density approximation (LDA). We show that the QSGW approximation predicts an f-level shift upwards of about 0.5 eV with respect to the other metallic s-d states and that there is a significant f-band narrowing when compared to LDA band-structure results. Nonetheless, because of the overall low f-electron occupation number in uranium, ground-state properties and the occupied band structure around the Fermi energy is not significantly affected. The correlations predominate in the unoccupied part of the f states. This provides the first formal justification for the success of LDA and GGA calculations in describing the ground-state properties of this material.

4 pages, 3 fihgures

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Cited by in corpus (9)

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• Interplay between magnetism and band topology in Kagome magnets $R$Mn${}_6$Sn${}_6$
• Optoelectronic excitations and photovoltaic effect in strongly correlated materials
• Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides
• Fermi Surface of Alpha-Uranium at Ambient Pressure
• GW quasiparticle calculations with spin-orbit coupling for the light actinides
• GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting
• All electron GW with linearized augmented plane waves for metals and semiconductors