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The electronic structure and magnetism of a new magnetic intercalationcompound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronicstructure calculations predict that the Fe in the (Li,Fe)OH intercalated layeris in +2 valence state, i.e. there is electron doping to the FeSe layer,resulting in the shrinking of the Fermi surface (FS) pocket around Gamma and astrong suppression of dynamical spin susceptibility at M in comparison with thebulk FeSe compound. The ground state of the FeSe layer is a stripedantiferromagnetic (SAFM) metal, while the (Li,Fe)OH layer displays a very weaklocalized magnetism, with an interlayer ferromagnetic (FM) coupling between theFeSe and intercalated (Li,Fe)OH layers. Moreover, the (Li,Fe)OH is more than ablock layer; it is responsible for enhancing the antiferromagnetic (AFM)correlation in the FeSe layer through interlayer magnetic coupling. We proposethat the magnetic spacer layer introduces a tuning mechanism for spinfluctuations associated with superconductivity in iron-based superconductors.

Coexistence of localized and itinerant magnetism in intercalated iron-selenide (Li,Fe)OHFeSe