UCd$_{11}$: A strongly localized 5$f^3$ material
Abstract
UCd is an antiferromagnetic uranium intermetallic compound ( = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5 electronic character. Various x-ray spectroscopy techniques indicate that uranium in UCd adopts the formal U 5 configuration, while core-level photoemission spectroscopy (PES) data of UCd reveal only a weak satellite feature, typically interpreted as a signature of itinerancy. In this work, we present density functional theory (DFT) combined with dynamical mean-field theory (DMFT) calculations of UCd, using material-specific parameters tuned to reproduce valence-band PES spectra at different photon energies, thereby exploiting the energy dependence of photoionization cross sections. Our results demonstrate that UCd is a highly localized uranium 5 system. Furthermore, core-level spectra obtained from a DFT+DMFT Anderson impurity model reveal that, contrary to common assumptions, the presence or absence of satellite structures is not a reliable indicator of strong correlations or itinerant 5 behavior.
Cite
@article{arxiv.2604.16844,
title = {UCd$_{11}$: A strongly localized 5$f^3$ material},
author = {Martin Sundermann and Naoki Ito and Daisuke Takegami and Chun-Fu Chang and Sheng-Huai Chen and Chang-Yang Kuo and Simone G. Altendorf and Andrei Gloskovskii and Hlynur Gretarsson and Eric D. Bauer and Jan Kuneš and Liu Hao Tjeng and Andrea Severing and Atsushi Hariki},
journal= {arXiv preprint arXiv:2604.16844},
year = {2026}
}