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arXiv · 0709.3832

Many-body Electronic Structure of Metallic alpha-Uranium

Athanasios N. Chantis·R. C. Albers·M. D. Jones·Mark van Schilfgaarde·Takao Kotani
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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.

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Athanasios N. Chantis, R. C. Albers, M. D. Jones, Mark van Schilfgaarde, Takao Kotani. 2008-05-15. Many-body Electronic Structure of Metallic alpha-Uranium. https://doi.org/10.1103/physrevb.78.081101

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