Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

Chan, C. Y.; Brown, Gregory A.; Rikvold, Per Arne

doi:10.1103/physrevb.96.174428

Cited by 9 publications

(16 citation statements)

References 72 publications

(221 reference statements)

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“…The detailed physics of the Ising-ASFL (spin-crossover material) model, including complex phase diagrams for several values of A, will be described in forthcoming papers [26,27]. configuration (microstate) that satisfies the chosen (M A ,M B ) pair.…”

Section: Discussionmentioning

confidence: 99%

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Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

2017

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A generalized approach to Wang-Landau simulations, macroscopically constrained WangLandau, is proposed to simulate the density of states of a system with multiple macroscopic order parameters. The method breaks a multidimensional random-walk process in phase space into many separate, one-dimensional random-walk processes in well-defined subspaces. Each of these random walks is constrained to a different set of values of the macroscopic order parameters. When the multi-variable density of states is obtained for one set of values of field-like model parameters, the density of states for any other values of these parameters can be obtained by a simple transformation of the total system energy. All thermodynamic quantities of the system can then be rapidly calculated at any point in the phase diagram. We demonstrate how to use the multi-variable density of states to draw the phase diagram, as well as order-parameter probability distributions at specific phase points, for a model spin-crossover material: an antiferromagnetic Ising model with ferromagnetic long-range interactions. The field-like parameters in this model are an effective magnetic field and the strength of the long-range interaction.

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Section: Discussionmentioning

confidence: 99%

“…[24]. Further results for several sets of model parameters of experimental interest will be described in forthcoming papers [26,27].…”

Section: Introductionmentioning

confidence: 98%

Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

2017

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“…Even larger systems can be considered by using the parallel algorithm [45,46]. While the five-state clock model needs the two-parameter representation [12], advanced strategies for acceleration have been suggested recently for simulations in large systems [47][48][49][50].…”

Section: Wang-landau Sampling Methodsmentioning

confidence: 99%

Logarithmic finite-size scaling correction to the leading Fisher zeros in the p -state clock model: A higher-order tensor renormalization group study

Hong

Kim

2020

Phys. Rev. E

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We investigate the finite-size-scaling (FSS) behavior of the leading Fisher zero of the partition function in the complex temperature plane in the p-state clock models of p = 5 and 6. We derive the logarithmic finitesize corrections to the scaling of the leading zeros which we numerically verify by performing the higher-order tensor renormalization group (HOTRG) calculations in the square lattices of a size up to 128 × 128 sites. The necessity of the deterministic HOTRG method in the clock models is noted by the extreme vulnerability of the numerical leading zero identification against stochastic noises that are hard to be avoided in the Monte-Carlo approaches. We characterize the system-size dependence of the numerical vulnerability of the zero identification by the type of phase transition, suggesting that the two transitions in the clock models are not of an ordinary first-or second-order type. In the direct FSS analysis of the leading zeros in the clock models, we find that their FSS behaviors show excellent agreement with our predictions of the logarithmic corrections to the Berezinskii-Kosterlitz-Thouless ansatz at both of the high-and low-temperature transitions. arXiv:1906.09036v1 [cond-mat.stat-mech]

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“…All the simulations necessary to obtain the main numerical results presented here and in Refs. [3] and [5] were finished within one week, running independently on about two hundred separate computing cores. Here, we use the method to obtain the densities of states of a model spin-crossover material with two macroscopic order parameters, needed to produce phase diagrams under arbitrary external conditions.…”

Section: Motivation Methods and Modelmentioning

confidence: 99%

Density of states for systems with multiple order parameters: a constrained Wang-Landau method

Chan

Brown

Rikvold

2017

J. Phys.: Conf. Ser.

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A macroscopically constrained Wang-Landau Monte Carlo method was recently proposed to calculate the joint density of states (DOS) for systems with multiple order parameters. Here we demonstrate results for a nearest-neighbor Ising antiferromagnet with ferromagnetic long-range interactions (a model spin-crossover material). Its two relevant order parameters are the magnetization M and the staggered magnetization M s . The joint DOS, g(E, M, M s ) where E is the total system energy, is calculated for zero external field and long-range interaction strength, and then obtained for arbitrary values of these two field-like model parameters by a simple transformation of E. Illustrations are shown for several parameter sets.

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Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

Cited by 9 publications

References 72 publications

Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

Logarithmic finite-size scaling correction to the leading Fisher zeros in the p -state clock model: A higher-order tensor renormalization group study

Density of states for systems with multiple order parameters: a constrained Wang-Landau method

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