Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study

Abstract

The Verwey phase transition in magnetite has been analyzed using the group theory methods. It is found that two order parameters with the symmetries $X_3$ and ${\Delta }_5$ induce the structural transformation from the high-temperature cubic to the low-temperature monoclinic phase. The coupling between the order parameters is described by the Landau free energy functional. The electronic and crystal structure for the cubic and monoclinic phases were optimized using the {\it ab initio} density functional method. The electronic structure calculations were performed within the generalized gradient approximation including the on-site interactions between 3d electrons at iron ions -- the Coulomb element $U$ and Hund's exchange $J$. Only when these local interactions are taken into account, the phonon dispersion curves, obtained by the direct method for the cubic phase, reproduce the experimental data. It is shown that the interplay of local electron interations and the coupling to the lattice drives the phonon order parameters and is responsible for the opening of the gap at the Fermi energy. Thus, it is found that the metal-insulator transition in magnetite is promoted by local electron interactions, which significantly amplify the electron-phonon interaction and stabilize weak charge order coexisting with orbital order of the occupied $t_{2g}$ states at Fe ions. This provides a scenario to understand the fundamental problem of the origin of the Verwey transition in magnetite.

17 pages, 5 figures, 8 tables. Accepted version to be published in Phys. Rev. B

References in corpus (5)

• Mechanism of the Verwey transition in magnetite
• Resonant X-ray diffraction studies on the charge ordering in magnetite
• High-energy photoemission on Fe3O4: Small polaron physics and the Verwey transition
• Electronic structure of charge-ordered Fe3O4 from calculated optical, megneto-optical Kerr effect, and O K-edge x-ray absorption spectra
• Investigation of the presence of charge order in magnetite by measurement of the spin wave spectrum

Cited by in corpus (2)

• Frustration and entanglement in the $t_{2g}$ spin--orbital model on a triangular lattice: valence--bond and generalized liquid states
• Order parameters in the Verwey phase transition