UCd${}_{11}$: A strongly localized 5$f^3$ material

Abstract

UCd${}_{11}$ is an antiferromagnetic uranium intermetallic compound ($T_{\mathrm{N}}$ = 5.3K) with enhanced electron mass and uranium-uranium spacings nearly twice the Hill limit, suggesting a weakly hybridized 5$f$ electronic character. Various x-ray spectroscopy techniques indicate that uranium in UCd${}_{11}$ adopts the formal U${}^{3+}$ 5$f^3$ configuration, while core-level photoemission spectroscopy (PES) data of UCd${}_{11}$ 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${}_{11}$, 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${}_{11}$ is a highly localized uranium 5$f^3$ 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$f$ behavior.

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