Electronic structure and magnetism in UGa2: DFT+DMFT approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00547732" target="_blank" >RIV/68378271:_____/21:00547732 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevB.103.205146" target="_blank" >https://doi.org/10.1103/PhysRevB.103.205146</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.103.205146" target="_blank" >10.1103/PhysRevB.103.205146</a>
Alternative languages
Result language
angličtina
Original language name
Electronic structure and magnetism in UGa2: DFT+DMFT approach
Original language description
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The band theory, employing local exchange-correlation functionals, is biased toward itinerant 5f states and severely underestimates the magnetic moments. Using material-specific dynamical mean-field theory (LDA+DMFT), we probe how a less approximate description of electron-electron correlations improves the picture. We show that the LDA+DMFT method can accurately describe the magnetic moments in UGa2 as long as the exchange interaction between the uranium 6d and 5f electrons is preserved by a judicious choice of the spin-polarized double-counting correction. We discuss the computed electronic structure in relation to photoemission experiments and show how the correlations reduce the Sommerfeld coefficient of the electronic specific heat by shifting the 5f states slightly away from the Fermi level.
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
2021
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 B
ISSN
2469-9950
e-ISSN
2469-9969
Volume of the periodical
103
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
205146
UT code for WoS article
000655904700002
EID of the result in the Scopus database
2-s2.0-85107068726