First-principles determination of charge and orbital interactions in Fe[subscript 3]O[subscript]4
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Zhou-2010-First-principles det.pdf
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Author(s)
Zhou, Fei
Ceder, Gerbrand
Alternative Title
First-principles determination of charge and orbital interactions in Fe3O4
Date Issued
May 2010
Journal
Physical Review B
Publisher
American Physical Society
Citation
Zhou, Fei, and Gerbrand Ceder. “First-principles determination of charge and orbital interactions in Fe_{3}O_{4}.” Physical Review B 81.20 (2010): 205113. © 2010 The American Physical Society
Version
Final published version
Abstract
The interactions between charge and orbitally ordered d electrons are important in many transition-metal oxides. We propose an effective energy model for such interactions, parameterized with density-functional theory plus U calculations, so that energy contributions of both electronic and lattice origin can be simultaneously accounted for. The model is applied to the low-temperature phase of magnetite, for which we propose a ground-state structure. The effective interactions on the B lattice of Fe[subscript 3]O[subscript]4 can be interpreted in terms of electrostatics and short-range Kugel-Khomskii exchange coupling. The frustration between optimal charge and orbital orderings leads to a complex energy landscape whereby the supercell for the charge ordering, orbital ordering, and ionic displacements can all be different.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.81.205113
