Correlated electrons in δ-plutonium within a dynamical mean-field picture

S. Y. Savrasov (), G. Kotliar and E. Abrahams
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S. Y. Savrasov: Rutgers University
G. Kotliar: Rutgers University
E. Abrahams: Rutgers University

Nature, 2001, vol. 410, issue 6830, 793-795

Abstract: Abstract Given the practical importance of metallic plutonium, there is considerable interest1,2,3 in understanding its fundamental properties. Plutonium undergoes a 25 per cent increase in volume4 when transformed from its α-phase (which is stable below 400 K) to the δ-phase (stable at around 600 K), an effect that is crucial for issues of long-term storage and disposal. It has long been suspected that this unique property is a consequence of the special location of plutonium in the periodic table, on the border between the light and heavy actinides—here, electron wave–particle duality (or itinerant versus localized behaviour) is important5. This situation has resisted previous theoretical treatment. Here we report an electronic structure method, based on dynamical mean-field theory, that enables interpolation between the band-like and atomic-like behaviour of the electron. Our approach enables us to study the phase diagram of plutonium, by providing access to the energetics and one-electron spectra of strongly correlated systems. We explain the origin of the volume expansion between the α- and δ-phases, predict the existence of a strong quasiparticle peak near the Fermi level and give a new viewpoint on the physics of plutonium, in which the α- and δ-phases are on opposite sides of the interaction-driven localization–delocalization transition.

Date: 2001
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DOI: 10.1038/35071035

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