Cluster evolution in molecular three-dimensional spin-crossover systems

Stoleriu, Laurenţiu; Nishino, Masamichi; Miyashita, Seiji; Stancu, Alexandru; Hauser, Andreas; Enachescu, Cristian

doi:10.1103/physrevb.96.064115

Cited by 25 publications

(18 citation statements)

References 28 publications

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“…This expected behaviour is similar to the experimental situations where compounds with strong interactions between the SCO complexes show wider hysteresis. We also notice that larger values of A 1n involve a squarer thermal hysteresis loop as observed in other 2D and 3D studies [43,59].…”

Section: A Thermal Spin Transitionsupporting

confidence: 86%

“…Numerical simulations have been performed on two-dimensional (2D) systems [28,33,[37][38][39][40][41], but fewer for three-dimensionnal (3D) [42][43][44][45][46][47][48][49]. In this paper, we perform massive parallel simulations of an electro-elastic model in 3D using conventional Monte Carlo alorithm for the evolution of electronic (spin), and molecular dynamics algorithm for the structural (lattice parameter) degrees of freedom.…”

Section: Introductionmentioning

confidence: 99%

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Three-dimensional electroelastic modeling of the nucleation and propagation of the spin domains in spin-crossover materials

et al. 2022

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A three dimensional version of the electro-elastic model allowing the description of spin-crossover (SCO) materials taking into account for the volume change at the transition between the LS and the HS spin states is developed. The investigations are realized on a rectangular parallelepiped lattice with a cubic symmetry. The SCO units are modeled by two-states fictitious spins coupled by springs whose equilibrium distances depend on the spin states. We implemented massive parallel simulations using CUDA (Compute Unified Device Architecture) programming where the spin states are updated using Monte Carlo Metropolis algorithm while the mechanical relaxation (lattice position) is performed by molecular dynamics. In this work, we investigated: (i) the case of the thermal spin transition showing the macroscopic deformation of the parallelepiped accompanying the propagation of single domains, and (ii) the isothermal relaxation of the photoinduced metastable HS fraction at low temperature. In both cases, the interplay between the electronic and the structural aspects of these transformations is analyzed and discussed in relation with the model parameters.

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Section: A Thermal Spin Transitionsupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Three-dimensional electroelastic modeling of the nucleation and propagation of the spin domains in spin-crossover materials

et al. 2022

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“…Finally, the model results are qualitatively comparable with the available experimental results of Wang et al [14]. Moreover, the quantitative approach to go towards the experimental results should include the size distribution of the nanocomposites (shell/core), the effect of shape [65,94,95], as well as their 3D character [96]. Here we have considered a squareshaped SCO core nanoparticle surrounded by a regular shell width.…”

Section: Discussionsupporting

confidence: 69%

Magnetoelastic modeling of core-shell spin-crossover nanocomposites

2018

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Spin-crossover (SCO) solids have been studied from magnetic and structural viewpoints under the form of powder, single crystals, and nanoparticles. Recently, an important progress made in chemistry allowed the design of spin-crossover nanocomposites, combining the properties of two types of spin-crossover solids having different properties, for example, different transition temperatures, ligand fields, etc. In this work, we sketch theoretical investigations based on an elastic description of a SCO nanocomposite, aiming to reproduce the experimental results of literature which exhibited two-step and even three-step spin transitions. Our results not only reproduce the experimental features but also allow a better understanding of the interplay between the elastic and electronic structures of the two components of the SCO nanocomposite. The obtained data offer serious possibilities of extensions to several configurations of nanocomposites according to the shape of the lattice and the relative sizes of the two components under study.

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“…Recent developments of discrete atomistic models based on deformable lattices, − so as to mimic the spatiotemporal features of the nucleation and growth process of spin phases, which were revealed by optical microscopy investigations − at the thermal transition of SCO single crystals, have boosted the research on the dynamics of the first-order transition in SCO complexes.…”

Section: Introductionmentioning

confidence: 99%

Unprecedented Bistability in Spin-Crossover Solids Based on the Retroaction of the High Spin Low-Spin Interface with the Crystal Bending

Páez-Espejo

Boukheddaden

2018

J. Am. Chem. Soc.

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There has been in recent years a continuous increase in spatiotemporal investigations of the dynamics of the first-order transitions in spin-crossover (SCO) solids. In single crystals, this phenomenon proceeds via a single domain nucleation and propagation, characterized in some systems with the presence of two equivalent and symmetric interface orientations, between the high-spin (HS) and low-spin (LS) phases, due to the anisotropic structural change of the unit cell at the transition. The present investigations bring an experimental evidence of the reversible driving of the translational and rotational degrees of freedom of the HS-LS interface. In addition to its rectilinear displacement, the interface rotates between two stable angles, 60 and 120. It is demonstrated that while the translation motion is accompanied by a crystal's length change, the interface rotation is controlled by the crystal's bending. These results are well-explained in the frame of an elastic theoretical description in which the effect of the crystal bending, on the stability of the interface's orientation, is simulated by applying a moment of forces on the crystal. It is found that the interface orientation becomes unstable beyond a threshold load value, announcing the emergence of a bistability in SCO solids, taking place at constant HS fraction and volume. This work underlines the sensitive character of the interface orientation to any macroscopic crystal bending, an idea that can be used to develop a new generation of robust stress sensors, working at constant volume, thus avoiding deterioration problems due to crystal fatigue.

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Cluster evolution in molecular three-dimensional spin-crossover systems

Cited by 25 publications

References 28 publications

Three-dimensional electroelastic modeling of the nucleation and propagation of the spin domains in spin-crossover materials

Three-dimensional electroelastic modeling of the nucleation and propagation of the spin domains in spin-crossover materials

Magnetoelastic modeling of core-shell spin-crossover nanocomposites

Unprecedented Bistability in Spin-Crossover Solids Based on the Retroaction of the High Spin Low-Spin Interface with the Crystal Bending

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