Many-body Electronic Structure of Metallic alpha-Uranium - Condensed Matter > Strongly Correlated ElectronsReportar como inadecuado




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Abstract: We present results for the electronic structure of alpha uranium using arecently developed quasiparticle self-consistent GW method QSGW. This is thefirst time that the f-orbital electron-electron interactions in an actinide hasbeen treated by a first-principles method beyond the level of the generalizedgradient approximation GGA to the local density approximation LDA. We showthat the QSGW approximation predicts an f-level shift upwards of about 0.5 eVwith respect to the other metallic s-d states and that there is a significantf-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 energyis not significantly affected. The correlations predominate in the unoccupiedpart of the f states. This provides the first formal justification for thesuccess of LDA and GGA calculations in describing the ground-state propertiesof this material.



Autor: Athanasios N. Chantis, R. C. Albers, M. D. Jones, Mark van Schilfgaarde, Takao Kotani

Fuente: https://arxiv.org/







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