The role of electron correlations and spin-orbit interaction in predicting electrical and heat transport of uranium monocarbide

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10258648" target="_blank" >RIV/61989100:27740/25:10258648 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/25:10502239
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0022311525004878?pes=vor&utm_source=scopus&getft_integrator=scopus" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0022311525004878?pes=vor&utm_source=scopus&getft_integrator=scopus</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jnucmat.2025.156093" target="_blank" >10.1016/j.jnucmat.2025.156093</a>

Result language
angličtina
Original language name
The role of electron correlations and spin-orbit interaction in predicting electrical and heat transport of uranium monocarbide
Original language description
Electrical and heat transport in UC, a potential fuel material for generation IV nuclear reactors, is investigated within density functional theory incorporating strong local Coulomb and spin-orbit interactions. The localization of 5f electrons is tuned by varying the Coulomb repulsion interaction parameter from 0 to 3 eV. We demonstrate that both strong electron correlation and spin-orbit coupling effects are crucial for realistic modeling of the electron-phonon scattering process, which is a driving mechanism of the electrical and heat transport in UC. Partially localized 5f states, described by a moderate value of the on-site Coulomb repulsion parameter of 1.5 eV, together with spin-orbit interaction reproduce experimental resistivity and thermal conductivity in UC with exceptionally good accuracy in a wide temperature range extending from 300 to 1900 K. The present theoretical approach can potentially be used to eliminate the discrepancy between theory and experiment, as well as to predict the thermoelectric properties of other actinide-based fuel materials for modern nuclear reactors.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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