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Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds

  • John Wills (a1), Raquel Lizarraga (a2), John J. Joyce (a3), Tomasz Durakiewicz (a4), John L. Sarrao (a5), Luis Morales (a6) and Olle Eriksson (a7)...

Abstract

The 5f electronic states in elemental Pu and Pu compounds exhibit elements of both itinerant and localized behavior. Several first-principles calculations have been presented to describe this balance, differing in the manner in which electron correlation is included in the calculation. This paper describes a calculations performed with the Mixed Level Model (MLM), presenting calculated results for the two Pu compounds, PuRhGa5 and PuCoGa5. The MLM results are compared with other calculations and the differences discussed.

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