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Nature of Non-magnetic Strongly-Correlated State in Plutonium

Published online by Cambridge University Press:  26 February 2011

Leniod Purovskii ,
Alexander Shick ,
Ladislav Havela ,
Mikhail Katsnelson  and
Alexander Lichtenstein
Leniod Purovskii
Affiliation:
[email protected], Centre de Physique Theorique, Ecole Polytechnique, Paris 91128, France
Alexander Shick
Affiliation:
[email protected], Institute of Physics ASCR, Department of Condensed Matter Theory, Na Slovance 2, Prague, 182 21, Czech Republic
Ladislav Havela
Affiliation:
[email protected], Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, Prague, N/A, Czech Republic
Mikhail Katsnelson
Affiliation:
[email protected], Radbound University, Institute for Molecules and Materials, Nijmegen,, 6525, Netherlands
Alexander Lichtenstein
Affiliation:
[email protected], University of Hamburg, Department of Physics, Jungiusstrasse 9, Hamburg, 20355, Germany
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Abstract

Local density approximation for the electronic structure calculations has been highly successful for non-correlated systems. The LDA scheme quite often failed for strongly correlated materials containing transition metals and rare-earth elements with complicated charge, spin and orbital ordering. Dynamical mean field theory in combination with the first-principle scheme (LDA+DMFT) can be a starting point to go beyond static density functional approximation and include effects of charge, spin and orbital fluctuations. Ab-initio relativistic dynamical mean-field theory is applied to resolve the long-standing controversy between theory and experiment in the “simple” face-centered cubic phase of plutonium called δ-Pu. In agreement with experiment, neither static nor dynamical magnetic moments are predicted. In addition, the quasiparticle density of states reproduces not only the peak close to the Fermi level, which explains the large coefficient of electronic specific heat, but also main 5f features observed in photoelectron spectroscopy.

Keywords

actinideelectronic structuremagnetic properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 986: Symposium OO – Actinides 2006 – Basic Science, Applications and Technology , 2006 , 0986-OO01-07
Copyright
Copyright © Materials Research Society 2007

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