Quantifying the U 5f covalence and degree of localization in U intermetallics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F24%3A00587728" target="_blank" >RIV/68378271:_____/24:00587728 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/24:10483548 RIV/00216224:14310/24:00138964
Result on the web
<a href="https://hdl.handle.net/11104/0354836" target="_blank" >https://hdl.handle.net/11104/0354836</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevResearch.6.033068" target="_blank" >10.1103/PhysRevResearch.6.033068</a>
Alternative languages
Result language
angličtina
Original language name
Quantifying the U 5f covalence and degree of localization in U intermetallics
Original language description
A procedure for quantifying the U 5f electronic covalency and degree of localization in U intermetallic compounds is presented. Bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with density-functional theory (DFT) plus dynamical mean-field theory (DMFT) calculations. The energy dependence of the photoionization cross sections allows the disentanglement of the U 5f contribution to the valence band from the various other atomic subshells so the computational parameters in the DFT + DMFT can be reliably determined. Applying this method to UGa2 and UB2 as model compounds from opposite ends of the (de)localization range, we have achieved excellent simulations of the valence band and core-level spectra. The width in the distribution of atomic U 5f configurations contributing to the ground state, as obtained from the calculations, quantifies the correlated nature and degree of localization of U 5f electrons.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - 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.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Research
ISSN
2643-1564
e-ISSN
2643-1564
Volume of the periodical
6
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
033068
UT code for WoS article
001270715500006
EID of the result in the Scopus database
2-s2.0-85198715131