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FeSe has been extensively explored as a quantum material, primarily due tothe observed highest superconducting transition temperature among Fe-basedunconventional superconductors. Nonetheless, the electronic structure and theelectron correlations responsible for the remarkable diversity of physicalproperties in FeSe remain elusive. We undertook a comprehensive investigationof the electronic structure of FeSe, known as a Hund metal, and found that itis not uniquely defined. Through accounting for all two-particle irreduciblediagrams constructed from electron Green's function $G$ and screened Coulombinteraction $W$ in a self-consistent manner, a Mott-insulator phase of FeSe isunveiled. The metal-insulator transition is driven by the strong on-siteCoulomb interaction in its paramagnetic phase, accompanied by the weakening ofboth local and non-local screening effects on the Fe-3$d$ orbitals. Our resultssuggest that Mott physics may play a pivotal role in shaping the electronic,optical, and superconducting properties of monolayer or nanostructured FeSe.

Mott transition and abnormal instability of electronic structure in FeSe