Comparative study of the electronic structures of Fe3O4 and Fe2SiO4

Details Comparative study of the electronic structures of Fe3O4 and Fe2SiO4 Comparative study of the electronic structures of Fe3O4 and Fe2SiO4

2010-07-14

arxiv.org/abs/1007.2340v1

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 6 figures

Scientific paper

The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$, both spinels are half-metals, with the minority $t_{2g}$ states at the Fermi level. Magnetite remains a metal in a cubic phase even at large values of $U$. The metal-insulator transition is induced by the $X_3$ phonon, which lowers the total energy and stabilizes the charge-orbital ordering. Fe$_2$SiO$_4$ transforms to a Mott insulating state for $U>2$ eV with a gap $\Delta_g\sim U$. The antiferromagnetic interactions induce the tetragonal distortion, which releases the geometrical frustration and stabilizes the long-range order. The differences of electronic structures in the high-symmetry cubic phases and the distorted low-symmetry phases of both spinels are discussed.

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