Hydrogenation-driven formation of local magnetic moments in FeO2Hx

[摘要] The electronic and magnetic properties of recently discovered important constituent of the earth's lower mantle FeO2H was investigated by means of the density functional theory combined with the dynamical mean-field theory. The addition of hydrogen to the parent FeO2 compound, which is an uncorrelated bad metal, destroys the most important ingredient of its electronic structure, namely O-O molecular orbitals. In effect, the physical properties of FeO2 and FeO2H turn out to be completely different, FeO2H is a correlated metal with a mass renormalization (m*/m similar to 1.7), and the magnetic moments on Fe ions become localized with the Curie-Weiss type of uniform magnetic susceptibility.

[关键词] ELECTRONIC-STRUCTURE;CORRELATED SYSTEMS;TRANSITION;IRON