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Trimeron-phonon coupling in magnetite
- Source :
- Phys. Rev. B 103, 104303 (2021)
- Publication Year :
- 2020
-
Abstract
- Using density functional theory, we study the lattice dynamical properties of magnetite (Fe$_3$O$_4$) in the high-temperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and phonon density of states are compared with the available experimental data obtained by inelastic neutron, inelastic x-ray, and nuclear inelastic scattering. We find a very good agreement between the theoretical and experimental results for the monoclinic $Cc$ structure revealing the strong coupling between charge-orbital (trimeron) order and specific phonon modes. For the cubic phase, clear discrepancies arise which, remarkably, can be understood assuming that the strong trimeron-phonon coupling can be extended above the Verwey transition, with lattice dynamics influenced by the short-range trimeron order instead of the average cubic structure. Our results establish the validity of trimerons (and trimeron-phonon coupling) in explaining the physics of magnetite much beyond their original formulation.<br />Comment: 11 pages, 9 figures, 1 table
- Subjects :
- Condensed Matter - Strongly Correlated Electrons
Subjects
Details
- Database :
- arXiv
- Journal :
- Phys. Rev. B 103, 104303 (2021)
- Publication Type :
- Report
- Accession number :
- edsarx.2010.11564
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.103.104303