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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00471344" target="_blank" >RIV/68378271:_____/16:00471344 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1557/adv.2016.358" target="_blank" >http://dx.doi.org/10.1557/adv.2016.358</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1557/adv.2016.358" target="_blank" >10.1557/adv.2016.358</a>

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

—

Type

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

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

—

Project

<a href="/en/project/GC15-05872J" target="_blank" >GC15-05872J: Nanoscale magnetic phenomena driven by electron correlations</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

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

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

—