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Electronic Structure and Photoemission in Plutonium Chalcogenides

Published online by Cambridge University Press:  01 February 2011

Alexander Shick ,
Ladislav Havela  and
Thomas Gouder
Alexander Shick
Affiliation:
[email protected], Institute of Physics ASCR, CMT, Na Slovance 2, Prague, 18221-CZ, Czech Republic
Ladislav Havela
Affiliation:
[email protected], Charles University, Dept. of Cond. Matter Physics, Prague, N/A, Czech Republic
Thomas Gouder
Affiliation:
[email protected], Institute for Transuranium Elements, Karlsruhe, N/A, Germany
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Abstract

The electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X = S, Se, Te) with 5f-manifold non-integer filling (∼5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f5 and f6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.

Keywords

electronic structurephotoemissionPu
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1104: Symposium NN – Actinides 2008—Basic Science, Applications and Technology , 2008 , 1104-NN02-06
Copyright
Copyright © Materials Research Society 2008

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References

[1] Gouder, T. Wastin, F. Rebizant, J. Havela, L. Phys.Rev.Lett. 84, 3378 (2000).Google Scholar
[2] Durakiewicz, T. Joyce, J.J. Lander, G.H. et al. Phys.Rev. B 70, 205103 (2004).Google Scholar
[3] Sõderlind, P. and Sadigh, B. Phys. Rev. Lett. 92, 185702 (2004), and references therein.Google Scholar
[4] Sõderlind, P. and Landa, A. Phys. Rev. B 72, 024109 (2005), and references therein.Google Scholar
[5] Lashley, J.C. Lawson, A. McQueeney, R.J. and Lander, G.H. Phys. Rev. B 72, 054416 (2005).Google Scholar
[6] Lichtenstein, A. I. Katsnelson, M. I. Phys. Rev. B 57, 6884 (1998).Google Scholar
[7] Dai, X. Savrasov, S. Kotliar, G. et al. , Science 300, 953 (2003).10.1126/science.1083428Google Scholar
[8] Shick, A. Kolorenc, J. Havela, L. Drchal, V. Gouder, T. Europhys. Lett. 77 17003 (2007).Google Scholar
[9] Shick, A. B. Drchal, V. and Havela, L. Europhys. Lett. 69, 588 (2005).Google Scholar
[10] Oppeneer, P.M. Kraft, T. Brooks, M.S.S., Phys.Rev. B 61, 12825 (2000).Google Scholar
[11] Pourovskii, L.V. Kastnelson, M.I. Lichtenstein, A.I. Phys.Rev. B 72, 115106 (2005).Google Scholar
[12] Svane, A. Solid State Commun. 140, 364 (2006).Google Scholar