Single phase charge ordered stoichiometric CaFe3O5 with commensurate and incommensurate trimeron ordering

Mixed-valent transition metal compounds display complex structural, electronic and magnetic properties which can often be exquisitely tuned. Here the charge-ordered state of stoichiometric CaFe 3 O 5 is probed using neutron powder diffraction, Monte Carlo simulation and symmetry analysis. Magnetic o...

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Bibliographic Details
Published in:Nature communications 2019-12, Vol.10 (1), p.1-10, Article 5475
Main Authors: Cassidy, Simon J., Orlandi, Fabio, Manuel, Pascal, Clarke, Simon J.
Format: Article
Language:English
Subjects:
639/301/119/995
639/638/263
639/638/298
639/766/119/2795
Calcium
Calcium ions
Computer simulation
Coordination compounds
Crystallography
Ferromagnetism
Frustration
Humanities and Social Sciences
Iron
Jahn-Teller effect
Magnetic properties
Magnetism
Metal compounds
Monte Carlo simulation
multidisciplinary
Organic chemistry
Phase separation
Science
Science (multidisciplinary)
Transition metal compounds
Trimers
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Summary:Mixed-valent transition metal compounds display complex structural, electronic and magnetic properties which can often be exquisitely tuned. Here the charge-ordered state of stoichiometric CaFe 3 O 5 is probed using neutron powder diffraction, Monte Carlo simulation and symmetry analysis. Magnetic ordering is dominated by the formation of ferromagnetic Fe 3+ –Fe 2+ –Fe 3+ trimers which are evident above the magnetic ordering transition. Between T N  = 289 K and 281 K an incommensurate magnetically ordered phase develops due to magnetic frustration, but a spin Jahn-Teller distortion lifts the frustration and enables the magnetic ordering to lock in to a charge-ordered commensurate state at lower temperatures. Stoichiometric CaFe 3 O 5 exhibits single phase behaviour throughout and avoids the phase separation into two distinct crystallographic phases with different magnetic structures and Fe valence distributions reported recently, which likely occurs due to partial Fe 2+ for Ca 2+ substitution. This underlines the sensitivity of the magnetism and chemistry of these mixed-valent systems to composition. A significant challenge in understanding the behaviour of strongly correlated materials is their sensitivity to composition. Here the authors show that stoichiometric CaFe 3 O 5 avoids the electronic phase separation reported in a non-stoichiometric sample, and also exhibits an incommensurate magnetic phase.
ISSN:2041-1723
2041-1723
DOI:10.1038/s41467-019-13450-5