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Signatures of Non-integer 5f Occupancy in Pu Systems: Magnetic Properties and Photoelectron Spectroscopy Studies

Published online by Cambridge University Press:  01 February 2011

Ladislav Havela ,
Alexander Shick ,
Thomas Gouder ,
Franck Wastin  and
Jean Rebizant
Ladislav Havela
Affiliation:
[email protected], Charles University, Department of Condensed Matter Physics, Ke Karlovu 5, Prague 2, CZ-12116, Czech Republic, +420221911351, +420221911351
Alexander Shick
Affiliation:
[email protected], Institute of Physics, Academy of Sciences of the Czech Republic, Prague 8, CZ-18221, Czech Republic
Thomas Gouder
Affiliation:
[email protected], European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, Karlsruhe 1, D-76125, Germany
Franck Wastin
Affiliation:
[email protected], European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, Karlsruhe 1, D-76125, Germany
Jean Rebizant
Affiliation:
[email protected], European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, Karlsruhe 1, D-76125, Germany
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Abstract

Very diverse Pu compounds exhibit strikingly universal features in their valence-band photoemission (PES) spectra. The conjecture that such features represent the 5f5 final state multiplet has been corroborated by LDA+Hubbard I calculations, meaning that the ground state has a mixed 5f5-5f6 character. Later on, more elaborated DMFT techniques (one crossing approximation, QMC) led to similar conclusions, providing quantitative explanation of such intermeate-valent situation in more details. Analogies in PES spectra of δ-Pu and other Pu systems suggest that the situation envisaged for δ-Pu is relevant for a large group of Pu compounds. Here we show that the around mean field LDA+U in conjunction with the Hubbard I approximation, which describes well the non-magnetic ground state for δ-Pu, captures in reality properties of a large group of Pu (as well as e.g. Am) compounds, reproducing correctly the onset of magnetism and size of magnetic moments.

Keywords

actinidephotoemissionelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1104: Symposium NN – Actinides 2008—Basic Science, Applications and Technology , 2008 , 1104-NN08-05
Copyright
Copyright © Materials Research Society 2008

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