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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/25:10502239

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

—

Návaznosti

—

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

1873-4820

Svazek periodika

617

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

156093

Kód UT WoS článku

001566985800001

EID výsledku v databázi Scopus

2-s2.0-105014826467