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Register a new userMonte Carlo Study of Mixed-Spin S=(1/2,1) Ising Ferrimagnets
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W. Selke J. Oitmaa
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We investigate Ising ferrimagnets on square and simple-cubic lattices with exchange couplings between spins of values S=1/2 and S=1 on neighbouring sites and an additional single-site anisotropy term on the S=1 sites. Based mainly on a careful and comprehensive Monte Carlo study, we conclude that there is no tricritical point in the two--dimensional case, in contradiction to mean-field predictions and recent series results. However, evidence for a tricritical point is found in the three-dimensional case. In addition, a line of compensation points is found for the simple-cubic, but not for the square lattice.
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Linked cluster series expansions about the Ising limit are used to study ground state preperties, viz. ground state energy, magnetization and excitation spectra, for mixed spin S=(1/2,1) quantum ferrimagnets on simple bipartite lattices in 1, 2, and 3-dimensions. Results are compared to second-order spin wave theory and, in general, excellent agreement is obtained.
We study Ising ferrimagnets on square lattices with antiferromagnetic exchange couplings between spins of values S=1/2 and S=1 on neighbouring sites, couplings between S=1 spins at next--nearest neighbour sites of the lattice, and a single--site anisotropy term for the S=1 spins. Using mainly ground state considerations and extensive Monte Carlo simulations, we investigate various aspects of the phase diagram, including compensation points, critical properties, and temperature dependent anomalies. In contrast to previous belief, the next--nearest neighbour couplings, when being of antiferromagnetic type, may lead to compensation points.
We have investigated the stability limits of small spin-polarized clusters consisting of up to ten spin-polarized tritium T$downarrow$ atoms and the mixtures of T$downarrow$ with spin-polarized deuterium D$downarrow$ and hydrogen H$downarrow$ atoms. All of our calculations have been performed using the variational and diffusion Monte Carlo methods. For clusters with D$downarrow$ atoms, the released node procedure is used in cases where the wave function has nodes. In addition to the energy, we have also calculated the structure of small clusters using unbiased estimators. Results obtained for pure T$downarrow$ clusters are in good accordance with previous calculations, confirming that the trimer is the smallest spin-polarized tritium cluster. Our results show that mixed T$downarrow$-H$downarrow$ clusters having up to ten atoms are unstable and that it takes at least three tritium atoms to bind one, two or three D$downarrow$ atoms. Among all the considered clusters, we have found no other Borromean states except the ground state of the T$downarrow$ trimer.
The Ising model S=1/2 and the S=1 model are studied by efficient Monte Carlo schemes on the (3,4,6,4) and the (3,3,3,3,6) Archimedean lattices. The algorithms used, a hybrid Metropolis-Wolff algorithm and a parallel tempering protocol, are briefly described and compared with the simple Metropolis algorithm. Accurate Monte Carlo data are produced at the exact critical temperatures of the Ising model for these lattices. Their finite-size analysis provide, with high accuracy, all critical exponents which, as expected, are the same with the well known 2d Ising model exact values. A detailed finite-size scaling analysis of our Monte Carlo data for the S=1 model on the same lattices provides very clear evidence that this model obeys, also very well, the 2d Ising model critical exponents. As a result, we find that recent Monte Carlo simulations and attempts to define effective dimensionality for the S=1 model on these lattices are misleading. Accurate estimates are obtained for the critical amplitudes of the logarithmic expansions of the specific heat for both models on the two Archimedean lattices.
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experimentally known to be stable (10 - 450 K). In order to investigate the finite-size effects in this extremely anisotropic crystal, we used different system sizes and different chain lengths, ranging from C_12 to C_96 chains, the total number of atoms in the super-cell being between 432 and 3456. We show here the results for structural parameters, such as the orthorhombic cell parameters a,b,c, and the setting angle of the chains, as well as internal parameters of the chains, such as the bond lengths and angles. Among thermodynamic quantities, we present results for thermal expansion coefficients, elastic constants and specific heat. We discuss the temperature dependence of the measured quantities as well as the related finite-size effects. In case of lattice parameters and thermal expansion coefficients, we compare our results to those obtained from other theoretical approaches as well as to some available experimental data. We also suggest some possible ways of extending this study.
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