All
All

What are you looking for?

All
Projects
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

Racah materials: role of atomic multiplets and intermediate valence in f-electron systems

Result description

The electronic structure of PuB6 was investigated with the aid of a combination of the density functional theory (DFT), and the exact diagonalization (ED) of an auxiliary Anderson impurity model. An intermediate-valence ground state with the f-shell occupation 5.5 is found for the Pu atom. The 5f-shell magnetic moment is completely compensated by the moment carried by electrons in the conduction band. Already in DFT, PuB6 is an insulator with a small amount of holes near the X-point, and with an indirect band gap of approximately 60 meV. This 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 a multi-orbital Kondo-like singlet ground state.

Keywords

electronic structurephotoemissionPu

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    Racah materials: role of atomic multiplets and intermediate valence in f-electron systems

  • Original language description

    The electronic structure of PuB6 was investigated with the aid of a combination of the density functional theory (DFT), and the exact diagonalization (ED) of an auxiliary Anderson impurity model. An intermediate-valence ground state with the f-shell occupation 5.5 is found for the Pu atom. The 5f-shell magnetic moment is completely compensated by the moment carried by electrons in the conduction band. Already in DFT, PuB6 is an insulator with a small amount of holes near the X-point, and with an indirect band gap of approximately 60 meV. This 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 a multi-orbital Kondo-like singlet ground state.

  • Czech name

  • Czech description

Classification

  • Type

    Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BM - Solid-state physics and magnetism

  • OECD FORD branch

Result continuities

Others

  • Publication year

    2016

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    MRS Advances

  • ISSN

    2059-8521

  • e-ISSN

  • Volume of the periodical

    1

  • Issue of the periodical within the volume

    44

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    8

  • Pages from-to

    2967-2974

  • UT code for WoS article

  • EID of the result in the Scopus database

Result type

Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

Jx

CEP

BM - Solid-state physics and magnetism

Year of implementation

2016