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Havela, Ladislav; Shick, Alexander; Gouder, Thomas; Wastin, Franck; Rebizant, Jean
Proceedings of the symposium Actinides 2008 - Basic Science, Applications and Technology2008
Proceedings of the symposium Actinides 2008 - Basic Science, Applications and Technology2008
AbstractAbstract
[en] 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 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 intermediate-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. (authors)
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Chung, B.; Thompson, J.; Shuh, D.; Albrecht-Schmitt, T.; Gouder, T. (eds.); Materials Research Society, 506 Keystone Drive, Warrendale, PA, 15086-7573 (United States); v. 1104, [260 p.]; ISBN 978-1-60511-074-5;
; 2008; [7 p.]; Symposium Actinides 2008 - Basic Science, Applications and Technology; San Francisco, CA (United States); 24-28 Mar 2008; Country of input: France; 22 refs.; Full text available at: http://www.mrs.org/s_mrs/bin.asp?CID=12409&DID=212472&DOC=FILE.PDF

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