Unraveling the 4felectronic 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 4felectronic structures in cerium monopnictides (CeX, whereX= N, P, As, Sb, and Bi). We find that the 4felectrons 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 4fitinerant-localized crossover could emerge upon changing theXatom from N to Bi. Moreover, according to the low-energy behaviors of 4fself-energy functions, we could conclude that the 4felectrons in CeXalso demonstrate interesting orbital-selective electronic correlations, which are similar to the other cerium-based heavy fermion compounds.