UTe2: A narrow-band superconductor

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F25%3A00143482" target="_blank" >RIV/00216224:14310/25:00143482 - isvavai.cz</a>

Výsledek na webu

<a href="https://journals.aps.org/prresearch/pdf/10.1103/t6hm-q647" target="_blank" >https://journals.aps.org/prresearch/pdf/10.1103/t6hm-q647</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/t6hm-q647" target="_blank" >10.1103/t6hm-q647</a>

Jazyk výsledku

angličtina

Název v původním jazyce

UTe2: A narrow-band superconductor

Popis výsledku v původním jazyce

We investigate the nature of the 5 f electrons in the unconventional odd-parity superconductor UTe2, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using density functional theory (DFT) in combination with dynamical mean-field theory (DMFT) calculations. A key aspect of our approach is the material-specific tuning of the double-counting correction parameter, mu dc, within the DFT + DMFT part. This tuning is guided by the energy dependence of photoionization cross sections in valence band photoelectron spectroscopy. The reliability of the parameters is confirmed by the accurate reproduction of the angle-resolved valence-band photoemission spectra and the U 4 f core-level data. The DFT + DMFT model reveals that in UTe2 U 5 fn configurations with n = 1-4 contribute to the ground state, with the 5 f 2 configuration being most prevalent and an average 5 f shell filling close to 2.5. The model further suggests that the 5 f electrons form narrow bands and that charge fluctuations due to degeneracy play a role in addition to coherent valence dynamics arising from hybridization with the conduction bath. Additionally, the significance of the U 6d states in UTe2 is discussed.

Název v anglickém jazyce

UTe2: A narrow-band superconductor

Popis výsledku anglicky

We investigate the nature of the 5 f electrons in the unconventional odd-parity superconductor UTe2, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using density functional theory (DFT) in combination with dynamical mean-field theory (DMFT) calculations. A key aspect of our approach is the material-specific tuning of the double-counting correction parameter, mu dc, within the DFT + DMFT part. This tuning is guided by the energy dependence of photoionization cross sections in valence band photoelectron spectroscopy. The reliability of the parameters is confirmed by the accurate reproduction of the angle-resolved valence-band photoemission spectra and the U 4 f core-level data. The DFT + DMFT model reveals that in UTe2 U 5 fn configurations with n = 1-4 contribute to the ground state, with the 5 f 2 configuration being most prevalent and an average 5 f shell filling close to 2.5. The model further suggests that the 5 f electrons form narrow bands and that charge fluctuations due to degeneracy play a role in addition to coherent valence dynamics arising from hybridization with the conduction bath. Additionally, the significance of the U 6d states in UTe2 is discussed.

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Physical Review Research

ISSN

2643-1564

e-ISSN

2643-1564

Svazek periodika

7

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

1-12

Kód UT WoS článku

001623248700003

EID výsledku v databázi Scopus

2-s2.0-105022879163