Site-Selective Magnetic Moment Collapse in Compressed Fe₅O₆

Iron oxide is one of the most important components in Earth's mantle. Recent discovery stable presence Fe5O6 at mantle environment stimulates significant interests understanding this new category iron oxides. In paper, we report electronic structure and magnetic properties calculated by density functional theory plus dynamic mean field (DFT+DMFT) approach. Our calculations indicate that a conductor ambient pressure with dominant Fe-3d states Fermi level. The moments atoms three non-equivalent crystallographic sites collapse significantly different rate under pressure. Such site-selective originates from shifting energy levels consequent charge transfer among orbits when being compressed. simulations suggest there could be high conductivity volume contraction pressure, which may induce anomalous features seismic velocity, exchange, mass distribution deep interior Earth.