Mott transition and abnormal instability of electronic structure in FeSe

Abstract

FeSe has been extensively explored as a quantum material, primarily due to the observed highest superconducting transition temperature among Fe-based unconventional superconductors. Nonetheless, the electronic structure and the electron correlations responsible for the remarkable diversity of physical properties in FeSe remain elusive. We undertook a comprehensive investigation of the electronic structure of FeSe, known as a Hund metal, and found that it is not uniquely defined. Through accounting for all two-particle irreducible diagrams constructed from electron Green's function $G$ and screened Coulomb interaction $W$ in a self-consistent manner, a Mott-insulator phase of FeSe is unveiled. The metal-insulator transition is driven by the strong on-site Coulomb interaction in its paramagnetic phase, accompanied by the weakening of both local and non-local screening effects on the Fe-3$d$ orbitals. Our results suggest that Mott physics may play a pivotal role in shaping the electronic, optical, and superconducting properties of monolayer or nanostructured FeSe.