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First-principles Study of the Electronic Structure and Local Moment Interactions in PuAm Alloy

Published online by Cambridge University Press:  01 February 2011

Myung Joon Han ,
Xiangang Wan  and
Sergej Y Savrasov
Myung Joon Han
Affiliation:
[email protected], University of California Davis, Department of Physics, One shields avenue, Davis, CA, 95616, United States
Xiangang Wan
Affiliation:
[email protected], University of California Davis, Department of Physics, One shields avenue, Davis, CA, 95616, United States
Sergej Y Savrasov
Affiliation:
[email protected], University of California Davis, Department of Physics, One shields avenue, Davis, CA, 95616, United States
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Abstract

Expected to provide a clue about the origin of zero moment in the bulk phase of Plutonium, Pu1-xAmx alloys have attracted a great attention, in which upon doping the system transforms from the Kondo lattice to the diluted impurity limit. To understand the electronic structure and the magnetic properties of Pu in different crystal environments, we performed fully self-consistent first-principles calculations of the PuAm system based on the local density approximation (LDA) combined with static (LDA+U) and dynamic corrections (LDA+DMFT) for on-site electron correlations. The electronic structure strongly depends on the level of approximation for correlation effects. The exchange interactions between Pu 5f electrons and the Kondo screening strength were estimated and compared, which provide a new insight to Pu magnetism.

Keywords

actinideelectronic structuremagnetic properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1104: Symposium NN – Actinides 2008—Basic Science, Applications and Technology , 2008 , 1104-NN02-08
Copyright
Copyright © Materials Research Society 2008

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