Ab initio study of charge order in Fe3O4

TL;DR

This study uses SIC-LSD calculations to investigate the electronic structure and charge order in magnetite (Fe3O4), finding that the Verwey charge ordered phase is not the ground state in either cubic or orthorhombic structures.

Contribution

It provides a first-principles analysis showing the Verwey charge order is not energetically favored in magnetite's structures.

Findings

Verwey charge order is not the ground state.

Charge order depends on structural details.

Magnetite's true ground state differs from the Verwey phase.

Abstract

We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, Fe$_{3}$O$_{4}$. The issue of charge order in magnetite is explored in both cubic and orthorhombic structures, the latter being an approximation to the true, low temperature, monoclinic structure. We find that the Verwey charge ordered phase is not the groundstate solution for this compound neither in cubic nor orthorhombic structure.