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

Result code in 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>

Alternative codes found

RIV/68378271:_____/24:00587248

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

<a href="/en/project/GA21-09766S" target="_blank" >GA21-09766S: Magnetism and electronic structure of actinides tuned by ionicity</a><br>

Continuities

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

Publication year

2024

Confidentiality

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

Name of the periodical

Physical Review B

ISSN

2469-9950

e-ISSN

2469-9969

Volume of the periodical

109

Issue of the periodical within the volume

7

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

075165

UT code for WoS article

001198654800001

EID of the result in the Scopus database

2-s2.0-85186365311