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

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Erscheinungsjahr:
2016
Medientyp:
Text
Schlagworte:
  • Insulators
  • Surfaces
  • Hybridization gap
  • Magnetocaloric Effects
  • Intermetallics
  • Specific Heat
  • Insulators
  • Surfaces
  • Hybridization gap
  • Magnetocaloric Effects
  • Intermetallics
  • Specific Heat
Beschreibung:
  • 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 n(4f) = 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 approximate to 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-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.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

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oai:www.edit.fis.uni-hamburg.de:publications/4b9689a8-09fa-4208-a149-716d581f0269