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Physical review. B, Condensed matter

Monte Carlo simulation of dimensional crossover in theXYmodel

Wolfhard Janke E, Klaus Nather

Published Dec 1, 1993• 18 citations
Publisher

Abstract

We report Monte Carlo simulations of Villain's periodic Gaussian XY model on ${\mathit{L}}^{2}$\ifmmode\times\else\texttimes\fi{}N lattices of film geometry (L\ensuremath{\gg}N) with up to N=16 layers, employing the single-cluster update algorithm combined with improved estimators for measurements. The boundary conditions are periodic within each layer and free at the bottom and top layer. Based on data for the specific heat, the spin-spin correlation function, and the susceptibility in the high-temperature phase we study the crossover from three- to two-dimensional behavior as criticality is approached. For the transition temperatures, determined from Kosterlitz-Thouless fits to the correlation length and susceptibility, we observe a pronounced scaling behavior with N. The associated critical exponent, however, deviates from theoretical expectations. More qualitatively, we further discuss the distribution and shapes of vortex loops in the crossover region.

DOI
10.1103/physrevb.48.15807

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We report Monte Carlo simulations of Villain's periodic Gaussian XY model on L2{\mathit{L}}^{2}L2\ifmmode\times\else\texttimes\fi{}N lattices of film geometry (L\ensuremath{\gg}N) with up to N=16 layers, employing the single-cluster update algorithm combined with improved estimators for measurements. The boundary conditions are periodic within each layer and free at the bottom and top layer. Based on data for the specific heat, the spin-spin correlation function, and the susceptibility in the high-temperature phase we study the crossover from three- to two-dimensional behavior as criticality is approached. For the transition temperatures, determined from Kosterlitz-Thouless fits to the correlation length and susceptibility, we observe a pronounced scaling behavior with N. The associated critical exponent, however, deviates from theoretical expectations. More qualitatively, we further discuss the distribution and shapes of vortex loops in the crossover region.
We present detailed Monte Carlo results for the susceptibility \ensuremath{\chi}, correlation length \ensuremath{\xi}, and specific heat Cv{\mathit{C}}_{\mathit{v}}Cv​ for the XY model. The simulations are done on 642{64}^{2}642, 1282{128}^{2}1282, 2562{256}^{2}2562, and 5122{512}^{2}5122 lattices over the temperature range 0.98\ensuremath{\le}T\ensuremath{\le}1.43 corresponding to 270. Fits to \ensuremath{\chi} and \ensuremath{\xi} data favor a Kosterlitz-Thouless (KT) singularity over a second-order transition; however, unconstrained four-parameter KT fits do not confirm the predicted values \ensuremath{\nu}=0.5 and \ensuremath{\eta}=0.25. Our best estimate, Tc{\mathit{T}}_{\mathit{c}}Tc​=0.894(5), is obtained using KT fits with \ensuremath{\nu} fixed at 0.5. The exponent \ensuremath{\eta} is calculated as a function of temperature in the spin-wave phase using Monte Carlo renormalization-group and finite-size-scaling methods. Both methods give consistent results and we find \ensuremath{\eta}\ensuremath{\approxeq}0.235 at T=0.894. We also present results for the behavior of vortex density across the transition and exhibit how the dilute-gas approximation breaks down.
We report two sets of high-precision Monte Carlo simulations of the two-dimensional XY model in Villain's formulation on large square lattices, employing the single-cluster update algorithm. In one set of simulations we use improved estimators to study the correlation length \ensuremath{\xi} and susceptibility \ensuremath{\chi} in the high-temperature phase. On a 1200\ifmmode\times\else\texttimes\fi{}1200 lattice this allows measurements up to \ensuremath{\xi}\ensuremath{\approxeq}140 with statistical errors less than 0.25%. We judge quantitatively the advantage of using improved estimators, estimate autocorrelation times, and compare the numerical efficiency of various definitions of the correlation length. From least-square fits to these data we find clear support for the exponential divergence predicted by Kosterlitz and Thouless. The other set of simulations is performed in the vicinity of the transition point. Here we apply finite-size-scaling theory to obtain an estimate for the exponent \ensuremath{\eta} at criticality.
Using two sets of high-precision Monte Carlo data for the two-dimensional XY model in the Villain formulation on square L\ifmmode\times\else\texttimes\fi{}L lattices, the scaling behavior of the susceptibility \ensuremath{\chi} and correlation length \ensuremath{\xi} at the Kosterlitz-Thouless phase transition is analyzed with emphasis on multiplicative logarithmic corrections (ln L${)}^{\mathrm{\ensuremath{-}}2\mathrm{r}}$ in the finite-size scaling region and (ln \ensuremath{\xi}${)}^{\mathrm{\ensuremath{-}}2\mathrm{r}}$ in the high-temperature phase near criticality, respectively. By analyzing the susceptibility at criticality on lattices of size up to 5122{512}^{2}5122 we obtain r=-0.0270(10), in agreement with recent work of Kenna and Irving on the finite-size scaling of Lee-Yang zeros in the cosine formulation of the XY model. By studying susceptibilities and correlation lengths up to \ensuremath{\xi}\ensuremath{\approx}140 in the high-temperature phase, however, we arrive at quite a different estimate of r=0.0560(17), which is in good agreement with recent analyses of thermodynamic Monte Carlo data and high-temperature series expansions of the cosine formulation.
We study the crossover between two- and three-dimensional behaviors of the Villain form of the XY spin model on a three-dimensional lattice with anisotropic couplings J1{\mathit{J}}_{1}J1​=J2{\mathit{J}}_{2}J2​=J, J3{\mathit{J}}_{3}J3​=\ensuremath{\alpha}J (0\ensuremath{\le}\ensuremath{\alpha}\ensuremath{\le}1). The \ensuremath{\alpha} dependence of various quantities is examined by means of duality transformations, Migdal renormalization group, and Monte Carlo simulations. For the specific heat, a crossover into the Kosterlitz-Thouless behavior takes place around \ensuremath{\alpha}\ensuremath{\simeq}0.2, which corresponds to ${\mathrm{\ensuremath{\alpha}}}_{\mathrm{cos}}$\ensuremath{\simeq}0.015 in the cosine form of the XY model. Some implications for models of high-Tc{\mathit{T}}_{\mathit{c}}Tc​ superconductivity are discussed.
The fully frustrated XY model with Villain interaction on a square lattice is studied by means of Monte Carlo simulations. On the basis of the universal jump condition it is argued that there are two distinct transitions in the model, corresponding to the loss of XY order and Z2{\mathrm{Z}}_{2}Z2​ order, respectively. The Kosterlitz-Thouless (KT) transition is analyzed by finite-size scaling of the helicity modulus at lattices of size L=32 through 128, giving TKT{\mathrm{T}}_{\mathrm{KT}}TKT​\ensuremath{\approx}0.8108(1). The vorticity-vorticity correlation function is used to determine two different characteristic lengths, the Z2{\mathrm{Z}}_{2}Z2​ correlation length \ensuremath{\xi}, and the screening length \ensuremath{\lambda}, associated with the KT transition and free vortices. The temperature dependence of \ensuremath{\xi} is examined in order to determine Tc{\mathrm{T}}_{\mathrm{c}}Tc​ and the correlation length exponent, \ensuremath{\nu}. The exponent is found to be consistent with the two-dimensional (2D) Ising value, \ensuremath{\nu}=1, and the obtained critical temperature is Tc{\mathrm{T}}_{\mathrm{c}}Tc​=0.8225(5). The determinations of both \ensuremath{\xi} and \ensuremath{\nu} are done carefully, first applying the techniques to the 2D Ising model, which serves as a convenient testing ground.
We study the phase transition of thin films in the three-dimensional XY universality class. To this end, we perform a Monte Carlo study of the improved two-component ϕ 4 model, the improved dynamically diluted XY model and the standard XY model on the simple cubic lattice. We study films of a thickness up to L 0 = 32 lattice spacings. In the short direction of the lattice, free boundary conditions are employed. Using a finite size scaling (FSS) method, proposed recently, we determine the transition temperature with high accuracy. The effectively two-dimensional finite size scaling behaviour of the Binder cumulant U 4 , the second-moment correlation length over the lattice size ξ 2nd / L , the ratio of the partition functions with anti-periodic and periodic boundary conditions Z a / Z p and the helicity modulus ϒ clearly confirm the Kosterlitz–Thouless nature of the transition. We analyse the scaling of the transition temperature with the thickness L 0 of the film. We compute the universal ratio of the thickness of the film L 0 and the transverse correlation length ξ T in the three-dimensional thermodynamic limit at the Kosterlitz–Thouless transition temperature of a film of thickness L 0 : [ L 0,KT /ξ T ] * = 1.595(7). This results can be compared with experimental results on thin films of 4 He near the λ-transition.