Many-body Electronic Structure of Metallic alpha-Uranium

Details Many-body Electronic Structure of Metallic alpha-Uranium Many-body Electronic Structure of Metallic alpha-Uranium

2007-09-24

arxiv.org/abs/0709.3832v2

Phys. Rev. B (Rapid Communications) 78, 081101 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 fihgures

Scientific paper

10.1103/PhysRevB.78.081101

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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