Unraveling the 4f electronic structures of cerium monopnictides

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 4f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi). We find that the 4f 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 4f itinerant-localized crossover could emerge upon changing the X atom from N to Bi. Moreover, according to the low-energy behaviors of 4f self-energy functions, we could conclude that the 4f electrons in CeX also demonstrate interesting orbital-selective electronic correlations, which are similar to the other cerium-based heavy fermion compounds. (paper)