Abstract
We present results for the electronic structure of -uranium using a recently developed quasiparticle self-consistent GW (QSGW) method. This is the first time that the -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 -level shift upward of about 0.5 eV with respect to the other metallic states and that there is a significant -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 -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 states. This provides the first formal justification for the success of LDA and GGA calculations in describing the ground-state properties of this material.
- Received 18 July 2008
DOI:https://doi.org/10.1103/PhysRevB.78.081101
©2008 American Physical Society