Display options
Cite
Shick AB, Havela L, Lichtenstein AI, et al. Racah materials: role of atomic multiplets in intermediate valence systems. Sci Rep. 2015;5:15429doi: 10.1038/srep15429.
Shick, A. B., Havela, L., Lichtenstein, A. I., & Katsnelson, M. I. (2015). Racah materials: role of atomic multiplets in intermediate valence systems. Scientific reports, 515429. https://doi.org/10.1038/srep15429
Shick, A B, et al. "Racah materials: role of atomic multiplets in intermediate valence systems." Scientific reports vol. 5 (2015): 15429. doi: https://doi.org/10.1038/srep15429
Shick AB, Havela L, Lichtenstein AI, Katsnelson MI. Racah materials: role of atomic multiplets in intermediate valence systems. Sci Rep. 2015 Oct 22;5:15429. doi: 10.1038/srep15429. PMID: 26490021; PMCID: PMC4614842.
Copy Download .nbib Format: NLM
Share it on

Sci Rep. 2015 Oct 22;5:15429. doi: 10.1038/srep15429.

Racah materials: role of atomic multiplets in intermediate valence systems.

Scientific reports

A B Shick, L Havela, A I Lichtenstein, M I Katsnelson

Affiliations

  1. Institute of Physics, ASCR, Na Slovance 2, CZ-18221 Prague, Czech Republic.
  2. Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, CZ-12116, Prague, Czech Republic.
  3. University of Hamburg, Jungiusstrasse 9, 20355 Hamburg, Germany.
  4. Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Str.19, 620002, Ekaterinburg, Russia.
  5. Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.

PMID: 26490021 PMCID: PMC4614842 DOI: 10.1038/srep15429

Abstract

We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB6. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the f-shell occupation 〈n4f〉 = 5.6 is found for the Sm atom in SmB6. This ground state is a singlet, and the first excited triplet state ~3 meV higher in the energy. SmB6 is a narrow band insulator already in LDA, with the direct band gap of ~10 meV. The electron correlations increase the band gap which now becomes indirect. Thus, the many-body effects are relevant to form the indirect band gap, crucial for the idea of "topological Kondo insulator" in SmB6. Also, an actinide analog PuB6 is considered, and the intermediate valence singlet ground state is found for the Pu atom. We propose that [Sm, Pu]B6 belong to a new class of the intermediate valence materials with the multi-orbital "Kondo-like" singlet ground-state. Crucial role of complex spin-orbital f(  n)-f ( n+1) multiplet structure differently hybridized with ligand states in such Racah materials is discussed.

References

  1. Phys Rev B Condens Matter. 1988 Jun 15;37(18):10674-10684 - PubMed
  2. Proc Natl Acad Sci U S A. 2014 Apr 1;111(13):4798-802 - PubMed
  3. Phys Rev Lett. 2010 Mar 12;104(10):106408 - PubMed
  4. Nat Commun. 2013;4:3010 - PubMed
  5. Phys Rev Lett. 2001 Jan 8;86(2):300-3 - PubMed
  6. Phys Rev Lett. 2013 Oct 25;111(17):176404 - PubMed
  7. Phys Rev Lett. 2000 Apr 10;84(15):3378-81 - PubMed
  8. Phys Rev Lett. 2013 Mar 1;110(9):096401 - PubMed
  9. Phys Rev Lett. 2004 Aug 27;93(9):096403 - PubMed
  10. Phys Rev B Condens Matter. 1989 Jan 15;39(3):1708-1722 - PubMed
  11. Phys Rev Lett. 2014 Jan 10;112(1):016403 - PubMed
  12. Nature. 2007 Mar 29;446(7135):513-6 - PubMed

Publication Types

Grant support