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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
Affiliation:
havela@mag.mff.cuni.cz, Charles University, Department of Condensed Matter Physics, Ke Karlovu 5, Prague 2, CZ-12116, Czech Republic, +420221911351, +420221911351
Alexander Shick
Affiliation:
shick@fzu.cz, Institute of Physics, Academy of Sciences of the Czech Republic, Prague 8, CZ-18221, Czech Republic
Thomas Gouder
Affiliation:
thomas.gouder@europa.eu.int, European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, Karlsruhe 1, D-76125, Germany
Franck Wastin
Affiliation:
franck.wastin@ec.europa.eu, European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, Karlsruhe 1, D-76125, Germany
Jean Rebizant
Affiliation:
jean.rebizant@ec.europa.eu, 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 5f 5 final state multiplet has been corroborated by LDA+Hubbard I calculations, meaning that the ground state has a mixed 5f 5-5f 6 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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2008

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