期刊
PHYSICAL REVIEW B
卷 78, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.081101
关键词
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资金
- U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]
- ONR [N00014-07-1-0479]
- DOE [DE-FG02-06ER46302]
We present results for the electronic structure of a-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 s-d 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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