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Magnetoelastic coupling in the cobalt adipate metal-organic framework from quasi-harmonic lattice dynamics

Svane, Katrine L., Saines, Paul J., Walsh, Aron (2015) Magnetoelastic coupling in the cobalt adipate metal-organic framework from quasi-harmonic lattice dynamics. Journal of Materials Chemistry C, 3 (42). pp. 11076-11080. ISSN 2050-7526. (doi:10.1039/C5TC02633D)

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http://dx.doi.org/10.1039/C5TC02633D

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.

Item Type: Article
DOI/Identification number: 10.1039/C5TC02633D
Additional information: Unmapped bibliographic data: M3 - 10.1039/C5TC02633D [Field not mapped to EPrints] JO - J. Mater. Chem. C [Field not mapped to EPrints]
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Paul Saines
Date Deposited: 28 Oct 2015 11:33 UTC
Last Modified: 23 Jan 2020 04:10 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/51247 (The current URI for this page, for reference purposes)
Saines, Paul J.: https://orcid.org/0000-0002-4207-2112
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