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

Published online by Cambridge University Press:  26 February 2011

John Wills ,
Raquel Lizarraga ,
John J. Joyce ,
Tomasz Durakiewicz ,
John L. Sarrao ,
Luis Morales  and
Olle Eriksson
John Wills
Affiliation:
jxw@lanl.gov, Los Alamos National Laboratory, Theoretical Division, T-1 MS B221, P.O. Box 1663, Los Alamos, NM, 87522, United States, 505-665-2308, 505-606-0917
Raquel Lizarraga
Affiliation:
lizarraga@lanl.gov, Los Alamos National Laboratory, Theoretical Division, United States
John J. Joyce
Affiliation:
jjoyce@lanl.gov, Los Alamos National Laboratory, Materials Science and Technology Division, United States
Tomasz Durakiewicz
Affiliation:
tomasz@lanl.gov, Los Alamos National Laboratory, Materials Science and Technology Division, United States
John L. Sarrao
Affiliation:
sarrao@lanl.gov, Los Alamos National Laboratory, Materials Science and Technology Division, United States
Luis Morales
Affiliation:
lmorales@lanl.gov, Los Alamos National Laboratory, Nuclear Materials Science Division, United States
Olle Eriksson
Affiliation:
olle.eriksson@fysik.uu.se, Uppsala University, Physics Department, Sweden
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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.

Keywords

actinideelectronic structurePu
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ02-01
Copyright
Copyright © Materials Research Society 2006

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References

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