Transition order and dynamics of a model with competing exchange and dipolar interactions

Joknys, A.; Tornau, É. É.

doi:10.1016/j.jmmm.2008.08.048

Cited by 8 publications

(9 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Note that in our previous studies of DMAM and related compounds, , we also included the dipolar interactions between the molecular cations. Such long-range interactions could influence the ordered structures, change the order of the phase transition, and generate structural twins, ,,− though they lead to the significantly more complicated simulations. Our current model already involves twice as many states as used to describe the ordering in DMAM, and thus for simplicity, we do not consider dipolar interactions between the MHy + cations.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Simulation of Structural Phase Transitions in Perovskite Methylhydrazinium Metal–Formate Frameworks: Coupled Ising and Potts Models

et al. 2019

View full text Add to dashboard Cite

We present a theoretical model of methylhydrazinium CH 3 NH 2 NH 2 + molecular cation ordering in perovskite [CH 3 NH 2 NH 2 ][M-(HCOO) 3 ] (M = Mn, Mg, Fe, and Zn) formate frameworks, which exhibit two structural phase transitions. The proposed model is constructed by analyzing the available structural information and mapping the molecular cation states on a three-dimensional simple cubic lattice. The model includes the short-range Ising and Potts interactions between the dipolar CH 3 NH 2 NH 2 + cations. We study the model using the Monte Carlo simulations as well as by the density functional theory calculations. The simulations indicate that our model accurately describes the methylhydrazinium cation arrangement in all three structural phases of the compounds. The calculated temperature dependences of the heat capacity and electric polarization are in good agreement with the experimental data. The simulations also allow us to obtain the characteristic energies of the molecular cation interactions for all members of the [CH 3 NH 2 NH 2 ][M(HCOO) 3 ] family.

show abstract

Section: Model and Simulation Detailsmentioning

confidence: 99%

Simulation of Structural Phase Transitions in Perovskite Methylhydrazinium Metal–Formate Frameworks: Coupled Ising and Potts Models

et al. 2019

View full text Add to dashboard Cite

show abstract

“…They can be a 2D dipolar lattice gas, 15 a 2D dipolar Ising model without vacancies [16][17][18][19][20][21] and with random vacancies, 22 a 2D frustrated system, 23 a bidimensional fluid system, 24 a 2D quantum Heisenberg model, 25 a density anomaly, 26 a spin-glass state, 27 correlations in fluids, 28 compositional patterns on bulk-immiscible alloy films, 29 and a colloidal fluid. 30 Our work is also based on this method.…”

Section: -13mentioning

confidence: 99%

“…The positive coupling constant A gives the strength of the long-range |R| −3 dipolar interactions due to electrostatic and elastic repulsions. [15][16][17][18][19][20][21] The ′ in the second sum means that i = j term is excluded, and ij[k] in the first term can be three-or more-site interactions 31,32 as well as pairwise interactions.…”

Section: Formalismmentioning

confidence: 99%

Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)

Kim

Einstein

2011

Phys. Rev. B

View full text Add to dashboard Cite

“…For instance hexagonal and square lattice models 22 successfully described self-assembled molecular systems on surfaces. 21,[23][24][25][26][27] The effect of the strength of the molecule-surface interaction was recently taken into account in a three-dimensional model for the study of triangular molecules at the solid-liquid interface 28 and in two dimensional models for the study of molecules on platinum surfaces. 21 If the adsorbed molecules are rigid, flat molecules presenting hexagonal symmetry, e.g.…”

Section: Introductionmentioning

confidence: 99%

Influence of Molecule–Surface and Molecule–Molecule Interactions on Two-Dimensional Patterns Formed by Functionalized Aromatic Molecules

Fortuna

Johnston²

2018

J. Phys. Chem. C

View full text Add to dashboard Cite

Molecules self-assemble on surfaces forming a variety of patterns that depend on the relative strength between the intermolecular and molecule-surface interactions. In this study, the effect of the physisorption/chemisorption interplay on self-assembly is investigated using Monte Carlo simulations. The molecules are modelled as hexagonal tiles capable of assuming two distinct adsorption states, with different diffusion properties, on a hexagonal lattice. The self-assembled structures that emerge by tuning the molecule-surface and molecule-molecule interactions are systematically mapped out to develop understanding of their phase behaviour. The resulting phase diagrams will guide the engineering of novel molecules to obtain desired collective structural properties for development of innovative two-dimensional devices.

show abstract

Transition order and dynamics of a model with competing exchange and dipolar interactions

Cited by 8 publications

References 27 publications

Simulation of Structural Phase Transitions in Perovskite Methylhydrazinium Metal–Formate Frameworks: Coupled Ising and Potts Models

Simulation of Structural Phase Transitions in Perovskite Methylhydrazinium Metal–Formate Frameworks: Coupled Ising and Potts Models

Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)

Influence of Molecule–Surface and Molecule–Molecule Interactions on Two-Dimensional Patterns Formed by Functionalized Aromatic Molecules

Contact Info

Product

Resources

About