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Issue 30, 2016
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Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters

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Abstract

Here we reproduce the static and dynamical properties of spin-crossover complexes in the framework of the mechanoelastic model applied to triangular lattices. The switching processes between the high-spin and low-spin states are studied by combining the Monte Carlo method with the elastic lattice relaxation. The transition probabilities between the two states take into account intrinsic parameters, the values of which are approximated from experimental quantities (e.g., the energy gap, and the degeneracy ratio from the thermodynamic enthalpy and the entropy difference between the states), and the elastic force or elastic energy stored in the springs connecting the spin-changing centres. The value of the corresponding spring constant is estimated from the experimentally determined variation of the ligand-field strengths in the two spin states due to the cooperativity and the bulk modulus. Both simulated hysteresis loops and relaxation curves are in agreement with experimental data. Cooperativity related phenomena such as like-spin domain formation and the evolution of the interaction distribution with the HS fraction are also analysed.

Graphical abstract: Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters

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Publication details

The article was received on 27 Apr 2016, accepted on 29 Jun 2016 and first published on 29 Jun 2016


Article type: Paper
DOI: 10.1039/C6CP02806C
Citation: Phys. Chem. Chem. Phys., 2016,18, 20591-20599
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    Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters

    C. Enachescu and A. Hauser, Phys. Chem. Chem. Phys., 2016, 18, 20591
    DOI: 10.1039/C6CP02806C

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