Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound CeB6 : A theoretical investigation by means of a first-principles many-body approach

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.