Metallic nature and site-selective magnetic collapse in iron oxide Fe4O5 at the extreme conditions of Earth's deep interior

TL;DR

This study investigates the electronic and magnetic properties of the newly discovered iron oxide Fe4O5 under extreme Earth's interior conditions, revealing persistent metallicity and site-specific magnetic collapse driven by pressure-induced charge transfer.

Contribution

It provides the first theoretical analysis of Fe4O5's electronic structure and magnetic behavior at high pressures using DFT+DMFT, highlighting site-selective magnetic collapse mechanisms.

Findings

Fe4O5 remains metallic from ambient to high pressure.

Magnetic moments collapse varies by atomic site under compression.

Charge transfer among Fe-3d orbitals drives magnetic changes.

Abstract

Properties of iron oxides at the extreme conditions are of essential importance in condensed matter physics and Geophysics. The recent discovery of a new type of iron oxide, Fe4O5, at high pressure and high temperature of Earth's deep interior attracts great interests. In this paper, we report the electronic structure and the magnetic properties of Fe4O5 predicted by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. We find that Fe4O5 stays metallic from ambient pressure to high pressure. The magnetic moments of iron atoms at the three different crystallographic positions of Fe4O5 undergo position-dependent collapse as being compressed. Such site-selective magnetic moment collapse originates from the shift of energy levels and the consequent charge transfer among the Fe-3d orbits under compression.