Unraveling the 4 <i>f</i> electronic structures of cerium monopnictides
Haiyan Lu, Li Huang
Abstract
Abstract We employed a state-of-the-art first-principles many-body approach, namely the density functional theory in combination with the single-site dynamical mean-field theory, to study the 4 f electronic structures in cerium monopnictides (Ce X , where X = N, P, As, Sb, and Bi). We find that the 4 f electrons in CeN are highly itinerant and mixed-valence, showing a prominent quasiparticle peak near the Fermi level. On the contrary, they become well localized and display weak valence fluctuation in CeBi. It means that a 4 f itinerant-localized crossover could emerge upon changing the X atom from N to Bi. Moreover, according to the low-energy behaviors of 4 f self-energy functions, we could conclude that the 4 f electrons in Ce X also demonstrate interesting orbital-selective electronic correlations, which are similar to the other cerium-based heavy fermion compounds.