2007/10/03 by Przemysław Piekarz, Przemyslaw Piekarz, K. Parliński +3 · 4 citations
Chemistry · Energy · Materials Science · Physics and Astronomy · #Charge (physics) #Charge ordering #Chemistry #Clay minerals and soil interactions #Condensed matter physics #Crystal structure #Crystallography #Density functional theory #Electronic structure #Iron oxide chemistry and applications #Magnetic Properties and Synthesis of Ferrites #Magnetite #Materials science #Monoclinic crystal system #Phase transition #Phonon #Physics #Quantum mechanics #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.76.165124
published as Phys. Rev. B 76, 165124 (2007) · 17 pages, 5 figures, 8 tables. Accepted version to be published in Phys. Rev. B
arxiv created 2007/10/03 · openalex publication_date 2007/10/25 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The Verwey phase transition in magnetite has been analyzed using the group theory methods. It is found that two order parameters with the symmetries X3 and \ensuremathΔ5 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 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 interactions 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 t2g states at Fe ions. This provides a scenario to understand the fundamental problem of the origin of the Verwey transition in magnetite.