Racah materials: role of atomic multiplets in intermediate valence systems

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10313481" target="_blank" >RIV/00216208:11320/15:10313481 - isvavai.cz</a>

Alternative codes found

RIV/68378271:_____/15:00452118

Result on the web

<a href="http://dx.doi.org/10.1038/srep15429" target="_blank" >http://dx.doi.org/10.1038/srep15429</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/srep15429" target="_blank" >10.1038/srep15429</a>

Result language

angličtina

Original language name

Racah materials: role of atomic multiplets in intermediate valence systems

Original language description

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 impuritymodel, the intermediate valence ground state with the f-shell occupation = 5.6 is found for the Sm atom in SmB6. This ground state is a singlet, and the first excited triplet state similar to 3 meV higher in the energy. SmB6 is a narrow band insulator already in LDA, with the direct band gap of similar to 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]B-6 belong to a new class of the intermediate valence materials with the

Czech name

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Czech description

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Type

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

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/GA15-07172S" target="_blank" >GA15-07172S: Charge and spin doping of graphene by substitutional impurities: theory and experiment</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

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

Name of the periodical

Scientific Reports

ISSN

2045-2322

e-ISSN

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Volume of the periodical

5

Issue of the periodical within the volume

October

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

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UT code for WoS article

000363132500001

EID of the result in the Scopus database

2-s2.0-84944916975