5f-electron localization in uranium binary hydrides: Photoelectron spectroscopy

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10481798" target="_blank" >RIV/00216208:11320/24:10481798 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/24:00587248

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=_NB2_WwUjn" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=_NB2_WwUjn</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.109.075165" target="_blank" >10.1103/PhysRevB.109.075165</a>

Jazyk výsledku

angličtina

Název v původním jazyce

5f-electron localization in uranium binary hydrides: Photoelectron spectroscopy

Popis výsledku v původním jazyce

The relation of 5f-electron localization and valence-band x-ray and ultraviolet photoelectron spectra (XPS, UPS) is analyzed on the example of uranium binary hydrides UH3 and UH2. Confronted with results of density functional theory (DFT) and DFT + U calculations, it is recognized that electron-electron correlations play an important role. The spectra can be well accounted for by dynamical mean-field theory (DMFT) calculations providing insight into the final state remaining after the photoexcitation event. It is concluded that details of the spectra reflect the dominant final-state 5 f2 multiplets with the main line 3H4 adjacent to the Fermi level and the first excited line 3F2 responsible for a shoulder at 0.5 eV binding energy. Calculations with a varied strength of hybridization between 5 f and non-f states allow us to visualize how the individual multiplet lines shift in energy. The one-to-one correspondence between features seen in the DMFT calculations and free-ion multiplets remains noticeable even with the realistic strength of the hybridization included, but the positions of some of the lines can vary substantially. The width of the distribution characterizing fluctuations of the 5 f filling among the individual integral 5 fN states, approximated by a Gaussian distribution with a certain width, is suggested as a quantification of the 5 f delocalization. In this respect, the hydrides are found to be more delocalized than UGa2 or delta-Pu.

Název v anglickém jazyce

5f-electron localization in uranium binary hydrides: Photoelectron spectroscopy

Popis výsledku anglicky

The relation of 5f-electron localization and valence-band x-ray and ultraviolet photoelectron spectra (XPS, UPS) is analyzed on the example of uranium binary hydrides UH3 and UH2. Confronted with results of density functional theory (DFT) and DFT + U calculations, it is recognized that electron-electron correlations play an important role. The spectra can be well accounted for by dynamical mean-field theory (DMFT) calculations providing insight into the final state remaining after the photoexcitation event. It is concluded that details of the spectra reflect the dominant final-state 5 f2 multiplets with the main line 3H4 adjacent to the Fermi level and the first excited line 3F2 responsible for a shoulder at 0.5 eV binding energy. Calculations with a varied strength of hybridization between 5 f and non-f states allow us to visualize how the individual multiplet lines shift in energy. The one-to-one correspondence between features seen in the DMFT calculations and free-ion multiplets remains noticeable even with the realistic strength of the hybridization included, but the positions of some of the lines can vary substantially. The width of the distribution characterizing fluctuations of the 5 f filling among the individual integral 5 fN states, approximated by a Gaussian distribution with a certain width, is suggested as a quantification of the 5 f delocalization. In this respect, the hydrides are found to be more delocalized than UGa2 or delta-Pu.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA21-09766S" target="_blank" >GA21-09766S: Magnetismus a elektronová struktura aktinoidů laděná ionicitou</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

109

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

075165

Kód UT WoS článku

001198654800001

EID výsledku v databázi Scopus

2-s2.0-85186365311