Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F15%3A00452097" target="_blank" >RIV/68378271:_____/15:00452097 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.92.085125" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.92.085125</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.92.085125" target="_blank" >10.1103/PhysRevB.92.085125</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory

Popis výsledku v původním jazyce

The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic structure are in verygood agreement with the optical absorption experiments as well as with the photoemission spectra. The hybridization of the actinide 5f shell with the 2p states of oxygen is found to be relatively large; it increases the filling of the 5f orbitals from the nominal ionic configurations with two, three, and four electrons to nearly half-integer values 2.5, 3.4, and 4.4. The large hybridization leaves an imprint also on the core-level photoemission spectra in the form of satellite peaks. It is demonstratedthat these satellites are accurately reproduced by the LDA+DMFT calculations.

Název v anglickém jazyce

Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory

Popis výsledku anglicky

The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic structure are in verygood agreement with the optical absorption experiments as well as with the photoemission spectra. The hybridization of the actinide 5f shell with the 2p states of oxygen is found to be relatively large; it increases the filling of the 5f orbitals from the nominal ionic configurations with two, three, and four electrons to nearly half-integer values 2.5, 3.4, and 4.4. The large hybridization leaves an imprint also on the core-level photoemission spectra in the form of satellite peaks. It is demonstratedthat these satellites are accurately reproduced by the LDA+DMFT calculations.

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/GC15-05872J" target="_blank" >GC15-05872J: Nanorozměrné magnetické jevy vyvolané elektronovými korelacemi</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Review. B

ISSN

1098-0121

e-ISSN

—

Svazek periodika

92

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

"085125-1"-"085125-10"

Kód UT WoS článku

000359676600003

EID výsledku v databázi Scopus

2-s2.0-84940053715