Site-Selective Magnetic Moment Collapse in Compressed Fe$_{5}$O$_{6}$
Qiao-Ying Qin1† , Ai-Qin Yang1† , Xiang-Ru Tao1 , Liu-Xiang Yang2 , Hui-Yang Gou2* , and Peng Zhang1*
1 MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, China2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China
Abstract ：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-$3d$ 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-$3d$ orbits 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.
收稿日期: 2021-05-04
出版日期: 2021-08-02
:
75.40.Mg
(Numerical simulation studies)
91.60.Gf
(High-pressure behavior)
91.60.Pn
(Magnetic and electrical properties)
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2021, Vol. 38 
