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

Kód výsledku v IS VaVaI

RIV/68378271:_____/16:00471344 - isvavai.cz

Výsledek na webu

http://dx.doi.org/10.1557/adv.2016.358

DOI - Digital Object Identifier

10.1557/adv.2016.358

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

GC15-05872J: Nanorozměrné magnetické jevy vyvolané elektronovými korelacemi

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

MRS Advances

ISSN

2059-8521

e-ISSN

—

Svazek periodika

1

Číslo periodika v rámci svazku

44

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

2967-2974

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—