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Molecular Physics

Investigation of size effects on the physical properties of one-dimensional Ising models in nanosystems

Farid Taherkhani, Ebrahim Daryaei, Gholamabbas Parsafar, Alessandro Fortunelli

Published Feb 10, 2011• 6 citations
Publisher

Abstract

Ising models in nanosystems are studied in the presence of a magnetic field. For a one-dimensional (1-D) array of spins interacting via nearest-neighbour and next-nearest-neighbour interactions we calculate the heat capacity, the surface energy, the finite-size free energy and the bulk free energy per site. The heat capacity versus temperature exhibits a common wide peak for systems of any size. A small peak also appears at lower temperatures for small arrays when the ratio of magnetic field spin interaction energy over the nearest-neighbour spin–spin interaction energy, f, is within . The peak becomes smaller for longer array and eventually vanishes for long arrays, disappearing when the number of spins, N, is greater than 25 when only nearest-neighbour interactions are taken into account, and more than 14 when next-nearest-neighbour interactions are included as well. Ising models in which the nearest-neighbour interactions are ferromagnetic, while the next-nearest-neighbour interactions are either ferromagnetic or antiferromagnetic, are compared, and it is found that the reduced free energy in the former case exhibits a larger deviation from the bulk value.

DOI
10.1080/00268976.2010.524172

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Ising models in nanosystems are studied in the presence of a magnetic field. For a one-dimensional (1-D) array of spins interacting via nearest-neighbour and next-nearest-neighbour interactions we calculate the heat capacity, the surface energy, the finite-size free energy and the bulk free energy per site. The heat capacity versus temperature exhibits a common wide peak for systems of any size. A small peak also appears at lower temperatures for small arrays when the ratio of magnetic field spin interaction energy over the nearest-neighbour spin–spin interaction energy, f, is within . The peak becomes smaller for longer array and eventually vanishes for long arrays, disappearing when the number of spins, N, is greater than 25 when only nearest-neighbour interactions are taken into account, and more than 14 when next-nearest-neighbour interactions are included as well. Ising models in which the nearest-neighbour interactions are ferromagnetic, while the next-nearest-neighbour interactions are either ferromagnetic or antiferromagnetic, are compared, and it is found that the reduced free energy in the former case exhibits a larger deviation from the bulk value.
The effects of second-neighbor spin coupling interactions and a magnetic field are investigated on the free energies of a finite-size 1-D Ising model. For both ferromagnetic of nearest neighbor (NN) and next-nearest neighbor (NNN) spin coupling interactions, the finite-size free energy first increases and then approaches a constant value for any size of the spin chain. In contrast, when NNN and NN spin coupling interactions are antiferromagnetic and ferromagnetic, respectively, the finite-size free energy gradually decreases by increasing the competition factor and eventually vanishes for large values of it. When a magnetic field is applied, the finite-size free energy decreases with respect to the case of zero magnetic fields for both ferromagnetic and antiferromagnetic spin coupling interactions. Deviation of free energy per size for finite-size systems relative to the infinite system increases when the spin coupling interactions as well as the f parameter (the ratio of the magnetic field to NN spin coupling interaction) increase.
We investigate a one-dimensional (1-D) Ising model for finite-site systems. The finite-site free energy and the surface free energy are calculated via the transfer matrix method. We show that, at high magnetic fields, the surface free energy has an asymptotic limit. The absolute surface energy increases when the value of f (the ratio of magnetic field to nearest-neighbor interactions) increases, and for f ≥ 10 approaches a constant value. For the values of f ≥ 0.2, the finite-site free energy also increases, but slowly. The thermodynamic limit in which physical properties approach the bulk value is also explored.
We use a recently developed quantum simulation approach to study the properties of a three-dimensional Ising model consisting of S = 1/2 quantum spins localized at the sites of a simple cubic lattice. We assume nearest-neighbor interaction between spins with an exchange interaction that can be either ferromagnetic or antiferromagnetic. It is found that the computational method quickly converges towards the expected equilibrium spin configurations. The resulting spontaneous magnetization curves corresponding to the two types of magnetic interactions under consideration were found to be almost identical to the ones obtained via quantum mean field theory at all temperatures. The derived total energies, total free energies, magnetic entropies and specific heats per mole of spins show no sizeable differences from known theoretical values. Furthermore, the results of the simulations for two different 3D Ising systems containing 4×4×4 and 20×20×20 spins localized at the sites of a simple cubic lattice were found to be almost identical to each other. This finding suggests that the self-consistent algorithm approach of the current simulation method allows one to obtain the physical bulk properties of a large magnetic system by relying on simulations of a much smaller spin system sample. Therefore, the method presently considered appears to be not only very accurate as gauged by comparison to mean field theory, but also able to greatly increase the speed of simulations.
Abstract The one-dimensional Ising model with various boundary conditions is considered. Exact expressions for the thermodynamic and magnetic properties of the model using different kinds of boundary conditions [Dirichlet (D), Neumann (N), and a combination of Neumann–Dirichlet (ND)] are presented in the absence (presence) of a magnetic field. The finite-size scaling functions for internal energy, heat capacity, entropy, magnetisation, and magnetic susceptibility are derived and analysed as function of the temperature and the field. We show that the properties of the one-dimensional Ising model is affected by the finite size of the system and the imposed boundary conditions. The thermodynamic limit in which the finite-size functions approach the bulk case is also discussed.
In the framework of the spin flip dynamics algorithm with an original expression for the energy, an influence of the interaction of second, third neighbors, four-particle interaction, temperature and size of a 1D Ising ferromagnet on the heat capacity critical exponent is studied. Periodic border conditions are used. The critical index α is calculated by the finite size scaling method. It is established that the growth of energy parameters of the multi-spin interaction significantly affects the heat capacity exponent. Interaction energy of third neighbors decreases the value of α to a greater extent than the second-neighbor interaction J2 and four-particle one J1 – 4. Different characters of the influence of pair and four-particle interactions on α are revealed. Energy parameters are established for which this critical exponent attains negative values. For instance, taking into account the interaction energy of third neighbors, with an approach to the critical region, the heat capacity critical exponent has a minimum near negative value of α = –0.0043 ± 0.0005. With increasing number of nodes in the 1D Ising chain, heat capacity critical exponent increases. Extrapolation according to the inverse size of the system in the thermodynamic limit gives the values α = 0.19 ± 0.02, α = 0.17 ± 0.02, α = 0.20 ± 0.02, when one takes into account the interaction energy of second neighbors J2 = 0.1, third neighbors J3 = 0.1 and four-particle interaction J1 – 4 = 0.1, respectively. Note that the second neighbor and four-particle interaction energies do not change the sign of the critical exponent for N > 6, and when approaching the critical region the critical exponent α tends to zero. The results obtained are compared with the values for Ising model with "broken ends" boundary conditions, as well as with other known results for two-dimensional and three-dimensional cases.