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Title: Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BTDMe compound
Author: Vela Llausí, Sergi
Jornet Somoza, Joaquim
Deumal i Solé, Mercè
Keywords: Magnetisme
Teoria del funcional de densitat
Density functionals
Issue Date: 31-May-2019
Publisher: Royal Society of Chemistry
Abstract: The BDTMe molecule-based material is the first example of a thiazyl radical to exhibit metamagnetic behavior. Contrary to the common idea that metamagnetism occurs in low-dimensional systems, it is found that BDTMe magnetic topology consists of a complex 3D network of almost isotropic ferromagnetic spin-ladders that are coupled ferromagnetically and further connected by some weaker antiferromagnetic interactions. Calculated magnetic susceptibility χT(T) data is in agreement with experiment. Calculated M(H) data clearly show the typical sigmoidal shape of a metamagnet at temperatures below 2 K. The calculated critical field becomes more apparent in the dM/dH(H) plot, being in very good agreement with experiment. Our computational study concludes that the magnetic topology of BDTMe is preserved throughout the entire experimental range of temperatures (0-100 K). Accordingly, the ground state is the same irrespective of the temperature at which we study the BDTMe crystal. Revising the commonly accepted understanding of a metamagnet explained as ground state changing from antiferromagnetic to ferromagnetic, the Boltzmann population of the different states is here suggested to be the key concept: at 2 K the ground singlet state has more weight (24%) than at 10 K (1.5%), where excited states have an important role. Changes in the antiferromagnetic interactions that couple the ferromagnetic skeleton of BDTMe will directly affect the population of the distinct states that belong to a given magnetic topology and thus its magnetic response. Accordingly, this strategy could be valid for a wide range of bisdithiazolyl BDT-compounds whose magnetism can be tuned by means of weak antiferromagnetic interactions.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2019, vol. 21, num. 23, p. 12184-12191
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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