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
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
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
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
GC15-05872J: Nanoscale magnetic phenomena driven by electron correlations
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
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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
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
BM - Solid-state physics and magnetism
Year of implementation
2016