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Many-body electronic structure of metallic α-uranium

Athanasios N. Chantis, R. C. Albers, M. D. Jones, Mark van Schilfgaarde, and Takao Kotani
Phys. Rev. B 78, 081101(R) – Published 13 August 2008

Abstract

We present results for the electronic structure of α-uranium using a recently developed quasiparticle self-consistent GW (QSGW) method. This is the first time that the f-orbital electron-electron interactions in an actinide have been treated by a first-principles method beyond the level of the generalized gradient approximation (GGA) or the local-density approximation (LDA) to the density-functional theory (DFT). We show that the QSGW approximation predicts an f-level shift upward of about 0.5 eV with respect to the other metallic sd states and that there is a significant f-band narrowing when compared to LDA band-structure results. We predict a considerable QSGW enhancement of the linear coefficient of specific heat. Nonetheless, because of the overall low f-electron occupation number in uranium, ground-state properties and the occupied band structure around the Fermi energy are 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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  • Received 18 July 2008

DOI:https://doi.org/10.1103/PhysRevB.78.081101

©2008 American Physical Society

Authors & Affiliations

Athanasios N. Chantis1, R. C. Albers1, M. D. Jones2, Mark van Schilfgaarde3, and Takao Kotani3

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 2University at Buffalo, SUNY, Buffalo, New York 14260, USA
  • 3School of Materials, Arizona State University, Tempe, Arizona 85287-6006, USA

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Issue

Vol. 78, Iss. 8 — 15 August 2008

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