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Iron oxide is one of the most important components in Earth's mantle. Recentdiscovery of the stable presence of Fe5O6 at Earth's mantle environmentstimulates significant interests in the understanding of this new category ofiron oxides. In this paper, we report the electronic structure and magneticproperties of Fe5O6 calculated by the density functional theory plus dynamicmean field theory (DFT+DMFT) approach. Our calculations indicate that Fe5O6 isa conductor at the ambient pressure with dominant Fe-3d density of states atthe Fermi level. The magnetic moments of iron atoms at three non-equivalentcrystallographic sites in Fe5O6 collapse at significantly different rate underpressure. Such site-selective collapse of magnetic moments originates from theshifting of energy levels and the consequent charge transfer among the Fe-3dorbits when Fe5O6 is being compressed. Our simulations suggest that there couldbe high conductivity and volume contraction in Fe5O6 at high pressure, whichmay induce anomalous features in seismic velocity, energy exchange, and massdistribution at the deep interior of Earth.

Site-selective magnetic moment collapse in compressed Fe5O6