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  Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound

Climent, C., Vela, S., Jornet-Somoza, J., & Deumal, M. (2019). Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound. Physical Chemistry Chemical Physics, 21(23), 12184-12191. doi:10.1039/c9cp00467j.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-86CE-D Version Permalink: http://hdl.handle.net/21.11116/0000-0004-B7FB-3
Genre: Journal Article

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https://dx.doi.org/10.1039/c9cp00467j (Publisher version)
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 Creators:
Climent, C.1, 2, Author
Vela, S.3, Author
Jornet-Somoza, J.1, 4, Author              
Deumal, M.1, Author
Affiliations:
1Secció Química Física, Dept. Ciència de Materials i Química Física & IQTCUB, Universitat de Barcelona, ou_persistent22              
2Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, ou_persistent22              
3Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, EPFL, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 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.

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Language(s): eng - English
 Dates: 2019-01-242019-05-142019-05-312019-06-21
 Publication Status: Published in print
 Pages: 8
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/c9cp00467j
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Project name : Financial support from MINECO MAT2014-54025-P and CTQ2017-87773-P/AEI/FEDER projects, Spanish Structures of Excellence María de Maeztu program through grant MDM-2017-0767, and Catalan DURSI for projects 2014SGR1422 and 2017SGR348 are fully acknowledged. JJS acknowledges funding from the European Union Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights.
Grant ID : 795246
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 21 (23) Sequence Number: - Start / End Page: 12184 - 12191 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1