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In this paper, we present an elastic model coupled with a heat propagation process in order to reproduce the out-of-equilibrium dynamics of spin crossover materials driven by femtosecond laser excitation: a multiscale out-of-equilibrium dynamics driven by pulsed laser excitation in spin-crossover materials (thermoelastic step), the thermal switching (thermal step), and the subsequent relaxation to the initial state on cooling. The simulations were performed for open boundaries two and three-dimensional samples, composed of individual molecules linked by springs, which stand for elastic interactions. This building-up of the samples allows the propagation of elastic waves, which leads to accumulation of high spin molecules towards edges at the maximum of the thermoelastic step. We first show that a simple model with a single “temperature” reproduces the thermoelastic, the thermal step and the relaxation to the original equilibrium state. However, the too slow thermalization of the lattice obtained in this model does not correspond to the experimental data. Therefore, to overcome this drawback, we consider either an inhomogeneous photoexcitation or different “temperatures” for the lattice and the spin states. The effect of the sample size, which prevents the existence of a thermal step in the case of nanoparticles is also discussed, as well as the three-dimensional model.

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• In Copyright
  

Keyword: spin-crossover materials

Date published: 2023-07-21

Publisher: American Physical Society (APS)

Journal:

• PHYSICAL REVIEW B (ISSN: 24699969) vol. 108 issue. 1 p. 14306-14306

Funding:

• 日本学術振興会 20K03809, 18K03444 (弾性的長距離相互作用による競合系の多重安定化機構と光誘起相転移での新奇協力現象、多自由度の協力現象として現れる量子効果とダイナミクスの研究)

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1103/PhysRevB.108.014306

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Updated at: 2024-01-05 22:12:59 +0900

Published on MDR: 2023-10-17 13:30:13 +0900