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The magnetic fingerprint of dithiazolyl-based molecule magnets

T. Francese, J. Ribas-Arino, J. J. Novoa, R. W. A. Havenith, R. Broer, C. de Graaf, M. Deumal.
Phys. Chem. Chem. Phys., 20 (2018) 20406.

Magnetic bistability in organic-radical based materials has attracted significant interest due to its potential application in electronic devices. In this article, we have presented the results of a first-principles bottom-up study carried out to elucidate the key factors behind the different
magnetic response of the low and high temperature phases of four different switchable dithiazolyl (DTA)-based compounds. The change in the magnetic response upon spin transition is always due to the changes in the magnetic interactions between adjacent radicals along the stacks of the crystal, which in turn are driven by the changes in the interplanar distance and degree of lateral slippage. Furthermore, specific geometrical dispositions have been recognized as a ferromagnetic fingerprint in such correlations. Our results thus show that an appropriate substitution of the chemical skeleton attached to the DTA ring could give rise to new organic materials with dominant ferromagnetic interactions.