The temperature-dependent electronic structures of heavy fermion compound CeB6 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 4f valence state fluctuation of CeB6 are calculated in a broad temperature range of 10 ∼ 120 K. Overall, the 4f 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 4f 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.
@article{arxiv.1612.00317,
title = {A "hidden" transition in heavy fermion compound CeB$_{6}$ at $T\sim$ 20 K?},
author = {Haiyan Lu and Li Huang},
journal= {arXiv preprint arXiv:1612.00317},
year = {2017}
}