Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics. Issue 42 (5th October 2015)

• Record Type: Journal Article
• Authors: Svane, Katrine L.; Saines, Paul J.; Walsh, Aron
• Is Part Of: Journal of materials chemistry. Volume 3:Issue 42(2015)
• Page Start: 11076
• Page End: 11080
• Publication Date: 2015-10-05
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c5tc02633d
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : We explore how thermal expansion influences the magnetic interactions in hybrid frameworks. 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.