Iron oxide is one of the most important components in the Earth’s mantle.The recent discovery of the stable presence of Fe_(5)O_(6) in the Earth’s mantle environment has stimulated significant interests in understan...Iron oxide is one of the most important components in the Earth’s mantle.The recent discovery of the stable presence of Fe_(5)O_(6) in the Earth’s mantle environment has stimulated significant interests in understanding of this new category of iron oxides.We report the electronic structure and magnetic properties of Fe_(5)O_(6) calculated by the density functional theory plus dynamic mean field theory(DFT+DMFT)approach.Our calculations indicate that Fe_(5)O_(6) is a conductor at ambient pressure with dominant Fe-3 d density of states at the Fermi level.The magnetic moments of iron atoms at three non-equivalent crystallographic sites in Fe_(5)O_(6) collapse at significantly different rates under pressure.This site-selective collapse of magnetic moments originates from the shifting of energy levels and the consequent charge transfer among the Fe-3 d orbis when Fe_(5)O_(6) is being compressed.Our simulations suggest that there could be high conductivity and volume contraction in Fe_(5)O_(6) at high pressure,which may induce anomalous features in seismic velocity,energy exchange,and mass distribution in the deep interior of the Earth.展开更多
基金the National Natural Science Foundation of China(Grant Nos.11604255 and U1930401)the Natural Science Basic Research Program of Shaanxi(Grant No.2021JM-001)。
文摘Iron oxide is one of the most important components in the Earth’s mantle.The recent discovery of the stable presence of Fe_(5)O_(6) in the Earth’s mantle environment has stimulated significant interests in understanding of this new category of iron oxides.We report the electronic structure and magnetic properties of Fe_(5)O_(6) calculated by the density functional theory plus dynamic mean field theory(DFT+DMFT)approach.Our calculations indicate that Fe_(5)O_(6) is a conductor at ambient pressure with dominant Fe-3 d density of states at the Fermi level.The magnetic moments of iron atoms at three non-equivalent crystallographic sites in Fe_(5)O_(6) collapse at significantly different rates under pressure.This site-selective collapse of magnetic moments originates from the shifting of energy levels and the consequent charge transfer among the Fe-3 d orbis when Fe_(5)O_(6) is being compressed.Our simulations suggest that there could be high conductivity and volume contraction in Fe_(5)O_(6) at high pressure,which may induce anomalous features in seismic velocity,energy exchange,and mass distribution in the deep interior of the Earth.
