Clamping of spin-crossover solid inducing crystal bending and spatial spin organization

Singh, Yashvir; Affes, Karim; Belmouri, Nour El Islam; Boukheddaden, Kamel

doi:10.1016/j.mtphys.2022.100842

Cited by 7 publications

(5 citation statements)

References 86 publications

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“…cases of (i) core-shell SCO nanoparticles [39], (ii) SCO materials deposited on a substrate [40], and (iii) mechanically constrained SCO lattices [41].…”

Section: The 1d Electro-elastic Modelmentioning

confidence: 99%

“…The first work bringing this idea was reported in Ref [36], where the authors studied the effect of an elastic frustration injected along the diagonals in a 2D elastic lattice, made of fictitious spins coupled by springs. This idea was developed and applied to several situations, among which are the cases of (i) core-shell SCO nanoparticles [39], (ii) SCO materials deposited on a substrate [40], and (iii) mechanically constrained SCO lattices [41].…”

Section: Introductionmentioning

confidence: 99%

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Electro-Elastic Modeling of Multi-Step Transitions in Two Elastically Coupled and Sterically Frustrated 1D Spin Crossover Chains

Traiche¹,

Oubouchou

Boukheddaden³

2023

Crystals

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One-dimensional spin crossover (SCO) solids that convert between the low spin (LS) and the high spin (HS) states are widely studied in the literature due to their diverse thermal and optical characteristics which allow obtaining many original behaviors, such as large thermal hysteresis, incomplete spin transitions, as multi-step spin transitions with self-organized states. In the present work, we investigate the thermal behaviors of a system of two elastically coupled 1D mononuclear chains, using the electro-elastic model, by including an elastic frustration in the nearest neighbors (nn) bond length distances of each chain. The chains are made of SCO sites that are coupled elastically through springs with their nn and next-nearest neighbors. The elastic interchain coupling includes diagonal springs, while the nn inter-chain distance is fixed to that of the high spin state. The model is solved using MC simulations, performed on the spin states and the lattice distortions. When we only frustrate the first chain, we found a strong effect on the thermal dependence of the HS fraction of the second chain, which displays an incomplete spin transition with a significantly lowered transition temperature. In the second step, we frustrate both chains by imposing different frustration rates. Here, we demonstrate that for high frustration values, the thermal dependence of the total HS fraction exhibits multi-step spin transitions. The careful examination of the spin state structures in the plateau regions showed the coexistence of special dimerized ferro–antiferro patterns of type LL-HH-LL-HH along the first chain and HH-LL-HH-LL (H=HS and L=LS) along the second one, revealing that the two chains are antiferro-elastically coupled. This type of spatial modulation of the spin state and bond length distances is very attractive because it anticipates the possible existence of periodic structures in 2D lattices, made of alternate 1D SCO strings with HLHLHL structures, coupled in the ferro-like fashion along the interchain direction.

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“…cases of (i) core-shell SCO nanoparticles [39], (ii) SCO materials deposited on a substrate [40], and (iii) mechanically constrained SCO lattices [41].…”

Section: The 1d Electro-elastic Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electro-Elastic Modeling of Multi-Step Transitions in Two Elastically Coupled and Sterically Frustrated 1D Spin Crossover Chains

Traiche¹,

Oubouchou

Boukheddaden³

2023

Crystals

Self Cite

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“…The structural resolution of spin crossover crystals demonstrated the presence of microstructures with structurally self-organized lattices and phases coexistence [22][23][24][25][26][27][28][29][30][31][32][33][34][35]. Moreover, the spin crossover phenomenon may also involve symmetry breaking alongside intermolecular rearrangments [23,30,[36][37][38][39][40][41][42][43].…”

Section: Introductionmentioning

confidence: 99%

“…is a crucial parameter, since the molecular changes are cooperatively convoyed towards the neighboring sites through the intermolecular interactions. Several theoretical models explained the spin transition based on the synergy between long-range and short-range elastic interactions [29,32,33,[54][55][56][57][58][59][60][61][62][63][64][65][66]. To date, although the symmetry breaking has been well described from the experimental point of view, the physical mechanisms behind the short-and long-range ordering over the lattice always raise curiosity.…”

Section: Introductionmentioning

confidence: 99%

Asymmetric self-organization accompanying a thermoinduced spin transition with symmetry breaking: Microscopic modeling

Slimani,

Boukheddaden

2023

Phys. Rev. B

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A microscopic elastic model allowing a symmetry breaking upon a spin transition is developed based on competing interactions between the nearest and next-nearest neighbors. The model yields a structurally degenerated high-spin state with a diamond-shaped cell and a nondegenerated low-spin state with a square-shaped cell. We investigated the effect of the symmetry change of the unit cell on the thermoinduced spin transition by monitoring the ratio of the elastic energies involved in the nearest and next-nearest neighbors. The simulations are performed on a deformable two-dimensional lattice made of spins S = ±1 (representing the high-spin and low-spin molecules) coupled with springs. The numerical resolution of the model is based on the Monte Carlo metropolis approach, running on spins and positions variables. The simulations of the thermoinduced spin transition disclose asymmetric thermal hysteresis loops with quite different domain distributions on the heating and cooling branches. The analysis of the magnetic and structural properties pointed out that the spin transition with symmetry breaking is dependent on the sign of the thermal gradient. We demonstrated that the nucleation and growth process of spin domains might contrast with the structural self-organization of the lattice according to the energetic contribution of the symmetry breaking. Indeed, the examination of the spatial organization aspects revealed that the structural and elastic anisotropy in the lattice hinders the long-range character of the intermolecular interactions. The lattice configurations show a labyrinthlike structure during a transition from high-symmetry to low-symmetry phases and a multidomain structure upon a transition in the other way around regardless of the spin state in both phases. Furthermore, we found that thermal fluctuations have a crucial role depending on the thermal gradient and on the direction of evolution of the symmetry (reducing or increasing). We demonstrated that stepped and even incomplete spin transitions could be obtained by adjusting the elastic contribution responsible for the symmetry breaking.

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“…Up to now, such simulations employed mostly spring-ball models, investigated either by Monte Carlo (MC) and/or Molecular Dynamics (MD) methods. Notably, such approaches allowed for reproducing the bending motion of biphasic SCO single crystals, mechanical interactions between substrates and SCO films as well as elastic couplings in bimorph, core-shell SCO particles [31][32][33][34][35][36][37][38][39][40][41][42][43][44].…”

Section: ⅰ Introductionmentioning

confidence: 99%

All-atom molecular dynamics simulation of the [Fe(pyrazine)][Ni(CN)4] spin-crossover complex. II. Spatiotemporal study of a bimorph actuator

Mi,

Molnár,

Ridier

et al. 2024

Phys. Rev. B

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show abstract

Clamping of spin-crossover solid inducing crystal bending and spatial spin organization

Cited by 7 publications

References 86 publications

Electro-Elastic Modeling of Multi-Step Transitions in Two Elastically Coupled and Sterically Frustrated 1D Spin Crossover Chains

Electro-Elastic Modeling of Multi-Step Transitions in Two Elastically Coupled and Sterically Frustrated 1D Spin Crossover Chains

Asymmetric self-organization accompanying a thermoinduced spin transition with symmetry breaking: Microscopic modeling

All-atom molecular dynamics simulation of the [Fe(pyrazine)][Ni(CN)4] spin-crossover complex. II. Spatiotemporal study of a bimorph actuator

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