Exploring the exotic f states of prototype compounds CeSb and USb

TL;DR

This study uses advanced computational methods to analyze the electronic structures of CeSb and USb, revealing localized 4f states in CeSb and itinerant 5f electrons in USb, shedding light on their magnetic properties.

Contribution

It provides a systematic theoretical investigation of the dual nature of f electrons in CeSb and USb using DFT combined with DMFT, highlighting orbital-selective correlations.

Findings

CeSb's 4f states are mostly localized with weak quasiparticle resonance.

USb's 5f electrons are partially itinerant with valence fluctuations.

Orbital-selective correlations significantly influence electronic behavior.

Abstract

To unravel the interplay between the strong electronic correlation and itinerant-localized dual nature in atypical f electron systems, we employed the density functional theory in combination with the single-site dynamical mean-field theory to systematically investigate the electronic structures of CeSb and USb. We find that the 4f states in CeSb are mostly localized which show a weak quasi-particle resonance peak near the Fermi level. Conversely, the 5f electrons in USb display partially itinerant feature, accompanied by mixed-valence behavior and prominent valence state fluctuations. Particularly, the 4f electronic correlations in CeSb are distinctly orbital-selective with strikingly renormalized 4f5/2 states, according to the low-energy behaviors of 4f self-energy functions. It is believed that the strong electronic correlation and fantastic bonding of f states contribute to elucidate the fascinating magnetism.