A "hidden" transition in heavy fermion compound CeB$_{6}$ at $T\sim$ 20 K?

TL;DR

This study uses advanced theoretical methods to analyze the electronic structure of CeB$_{6}$ across temperatures, revealing unusual features near 20 K that suggest a possible hidden electronic transition.

Contribution

It identifies a potential hidden electronic transition in CeB$_{6}$ at around 20 K using combined DFT and DMFT calculations, which is a novel insight.

Findings

Unusual features in electronic observables near 20 K.

Singularity in orbital occupancy and angular momentum at 20 K.

Evidence suggests a hidden electronic transition.

Abstract

The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure, density of states, and 4$f$ valence state fluctuation of CeB$_{6}$ are calculated in a broad temperature range of 10 $\sim$ 120 K. Overall, the 4$f$ electrons remain incoherent, approximately irrespective of the temperature. However, we find that these observables exhibit some unusual features near 20 K. In addition, the evolution of 4$f$ orbital occupancy, total angular momentum, and total energy with respect to temperature shows apparent singularity around 20 K. We believe that these tantalizing characteristics are probably related to a "hidden" electronic transition.