Structure-driven electron transition in cerium mononitride: Insights from density functional theory combined with dynamical mean-field theory

Abstract

A first principle calculation is implemented with the NaCl-type and CsCl-type structures, respectively, to reveal the structure-driven 4f electron transition in cerium monoarsenide (CeN). It is found that, for the NaCl-type structure, with increasing the lattice constants, the j=5/2 manifold undergoes the insulating→metallic transition, while the j=7/2 state maintains the insulating regime. Quasi-particle weights indicate that the electronic properties of the j=5/2 manifold are significantly renormalized by the crystal structure and/or lattice constant. 4f1 atomic configuration dominates the average occupation numbers of 4f electrons for both NaCl-type and CsCl-type structures. The structure-occupation diagram suggests that the electronic properties of 4f electrons could be modulated in terms of the crystal structure (or phase transition) and/or lattice constant (or pressure).