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Racah Materials: Role of Atomic Multiplets and Intermediate Valence in f-Electron Systems

Published online by Cambridge University Press:  16 May 2016

A. I. Lichtenstein ,
J. Kolorenc ,
A. B. Shick  and
M. I. Katsnelson
A. I. Lichtenstein*
Affiliation:
University of Hamburg, Jungiusstrasse 9, 20355 Hamburg, Germany
J. Kolorenc
Affiliation:
Institute of Physics, Czech Academy of Sciences, Slovance 2, 18221 Prague, Czech Republic
A. B. Shick
Affiliation:
Institute of Physics, Czech Academy of Sciences, Slovance 2, 18221 Prague, Czech Republic
M. I. Katsnelson
Affiliation:
Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
*
*(Email: alichten@physnet.uni-hamburg.de)
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Abstract

The electronic structure of PuB6, an actinide analog of SmB6 , was investigated making use of a combination of the density functional theory (DFT), and the exact diagonalization (ED) of an effective discrete Anderson impurity model. Intermediate valence ground state with the f-shell occupation n4f =5.5 for the Pu atom in PuB6 is calculated. The 5f-shell magnetic moment is completely compensated by the moment carried by the electrons in the conduction band. Already in DFT, PuB6 is an insulator with a small amount of holes near the X-point, and the indirect band gap of ≈60 meV. This band gap becomes direct in DFT+ED calculations supporting the idea of “topological Kondo insulator” in PuB6. Connection between the electronic structure of PuB6 and δ-Pu is established. We propose that these materials belong to a new class of intermediate valence “Racah” materials with the multi-orbital “Kondo-like” singlet ground-state.

Keywords

electronic structurephotoemissionPu
Type
Articles
Information
MRS Advances , Volume 1 , Issue 44: Energy and Environment , 2016 , pp. 2967 - 2974
Copyright
Copyright © Materials Research Society 2016 

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