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Issue 42, 2015
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Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

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Abstract

Magnetic interactions in hybrid materials are poorly understood compared to those in purely inorganic materials. The high flexibility of many metal–organic systems introduces a strong temperature dependence of the magnetic exchange interactions owing to changes in the crystal structure. Here, we study the cobalt adipate system, for which anisotropic thermal expansion was recently shown to be a result of magnetoelastic coupling. The combination of density functional theory with quasi-harmonic lattice dynamics is shown to be a powerful tool for describing temperature dependent thermodynamic potentials that determine magnetic interactions. It is demonstrated that the effect of phonons can be sufficient to switch the preference for ferromagnetic versus antiferromagnetic ordering.

Graphical abstract: Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

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Publication details

The article was received on 24 Aug 2015, accepted on 24 Sep 2015 and first published on 25 Sep 2015


Article type: Paper
DOI: 10.1039/C5TC02633D
Citation: J. Mater. Chem. C, 2015,3, 11076-11080
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    Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

    K. L. Svane, P. J. Saines and A. Walsh, J. Mater. Chem. C, 2015, 3, 11076
    DOI: 10.1039/C5TC02633D

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