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VOLUME 48, NUMBER 21

1

DECEMBER 1993-I

**Monte Carlo simulation of dimensional
**

Wolfhard Janke

Institut fu'r Physik, Johannes Gutenberg

**crossover in the XY model
**

Weg 7,

Un-iversitat Mainz, Staudinger

55099 Mainz, Germany

Klaus Nather

Institut fiir Theoretische Physik, Freie Universitat Berlin, Arnimallee (Received 23 July 1993)

14, 14195 Berlin, Germany

We report Monte Carlo simulations of Villain's periodic Gaussian XY model on L X N lattices of film geometry (L »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 twodimensional 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.

I.

INTRODUCTION

work by Schmidt and Schneider who performed simulations for the cosine formulation.

similar

For systems with short-range interactions the concept of universality predicts that qualitative properties of continuous phase transitions should only depend on the spatial dimension of the system and on the symmetry of the order parameter. ' Mathematically, the spatial dimension is given by the number of directions in which the system extends to infinity. While this obviously can never be realized in nature, there are still many systems where finite-size corrections are experimentally so small that this mathematical idealization works perfectly. By the same argument the two long directions of films can be considered as infinite. The film thickness, on the other hand, is definitely finite and does strongly inhuence the behavior of the system. In fact, in contrast to the threedimensional (3D) bulk behavior, we expect for films of finite thickness a phase transition (if at all) that can be classified according to the two-dimensional (2D) universality class. ' More precisely we expect a crossover from 30 to 20 behavior as soon as the bulk correlation length g of the system approaches the order of the film thickness. ' Taking the Ising model as a typical example, the crossover from 30 to 20 behavior of systems with onecomponent order parameters has been studied numericalWhile this ly some time ago by Binder and Hohenberg. has interesting applications to many magnetic materials there are also important physical systems that are described by a two-component order parameter, e.g. , liquid helium or superconductors. Here we report Monte Carlo (MC) simulations of the crossover behavior for these systems, using the XY model as the generic representative of this universality class. In our work we have chosen Villain's periodic Gaussian formulation of the XY model. Some of our results can be compared with recent

**II. THE MODEL
**

The partition function model is given by

of the periodic Gaussian XY

d0(x)

2'

exp

. I n, (x) I

— g (V, 0 —

x, i

2vrn;

)'—

J

— where V;0(x) = 0(x+ i) — 0(x) are the lattice gradients in the i direction of a cubic lattice, the integer variables ~ n,. (x) run from — to oo, and 13= Jlk~T is the (reduced) inverse temperature. Films of increasing thickness were simulated by stacking N = 1, 2, 3, 4, 6, 10, and 16 layers of size L XL with L on top of each other along the z direction. The ferromagnetic coupling was taken to be isotropic. Within each layer we took periodic boundary conditions in order to reduce finite-size effects in L as much as possible, while at the top and bottom layer we imposed free boundary conditions in the z direc-

))X

tion. Our choice of the periodic Gaussian formulation is motivated by the fact that the partition function (l) can exactly be transformed into a gas of topological defects with long-range interactions of the Coulomb type [9, 10]. This is the main difference to the cosine formulation [with exp(Pcos(V;0)) replacing the periodic Gaussian], where the defects also interact in a complicated nonlinear Physically the deway with the spin-wave excitations. fects can be interpreted as the vortex excitations invoked in the description of liquid helium. In two dimensions the defects are pointlike objects, providing the physical

"

'

0163-1829/93/48(21)/15807(5)/$06. 00

15 807

1993

The American Physical Society

1. sin9) correlations. 2 i i i I g (x) = (s(x. . corrections are expected which modify the short-distance behavior of g (x). IV. This enables us to store the sums over the integer variables n. From high-statistics MC simulations ' 140 on large lattices of sizes correlation lengths up to up to 1200. we first located the onset of the twodimensional KT behavior of g and y via goodness-of-fit analyses.30 0. we first studied the 2D limit of this formulawith tion. and %=30 (+) lines are fits of the last 20 points. layers FIG.32 0. approximation with n =100 to the angles 8(x). (solid line) of the suscep- . . however. I. 1.31 0. 2. calculated numerically for each f3 once at the beginning of the run. The data for X =30 layers in Fig. ) and y~(1 — ) r with v=0. using for the measurements variance reduced "cluster observables. using FIG. Crossover froDi 3D power-law behavior (dashed line. y»=1. that this is a safe condition. For literature on recent attempts to understand the X transition in liquid helium as proliferation of these vortex lines see. z). 670 and @=1. Since no data of comparable quality were available for the periodic Gaussian XY model.28 0. ' In three dimensions the defects are linelike objects. yielding in both (= III. analyses temperature series (HTS) expansions. x') = (s(x) s(x') in the high-temperature ).) '. z) ). For many layers. THE SIMULATION In our MC simulations of the partition function (1) we applied the Z. the situation has been quite controversial. Only for the thickest film with X =16 lay- g) y=V where s(x)— (cosO. on the other hand.15 808 WOLFHARD JANKE AND KLAUS NATHER 48 ~ treatment of Kospicture for the renormalization-group terlitz and Thouless (KT). In two dicritical exponents 3 mensions. j I i I I I I I I i j I I I I j i ~ I I j I ~ I I I I ~ I i j I i I I I i I I I j i i i i I i i i i j ~ I I I I ~ i I i j I I ~ I I ~ i i I j ~ I ~ 0. that these corrections die out quite rapidly and that there is still a significant range in x over which the simple ansatz is an extremely good approximation. z) = g~ i s(x. RESULTS To determine the transition point P. ' resummations of field-theoretic perturbation series. As a general rule we find that this is the case for X/2. the main results are based on analyses of the susceptibility.29 0.27 0. " phase. and the spin-spin (4) G(x. sides monitoring the peaks of the specific heat C. (x) in a lookup table. 1 show. e. To reduce finite-size eA'ects in we always took care that L = 6 — Extensive tests for the pure 2D model showed 8g. analyses of extended HTS expansions and MC studies ' of the cosine formulation have been performed. [14]. 35 — with s(x.34 0. Ref. we have measured the k =0 momentum projection of (4). 16. cosh[(x L /2)/g]. The solid cosh[(x L/2)/g— through ] cases a correlation length of /= 6. In this way it is then straightforward to adapt the single-cluster update Bealgorithm to the periodic Gaussian formulation. along the x direction in the innermost layers and extracted the correlation length g from fits to a hyperbolic cosine. y. we obtained even stronger evidence for the KT predictions in this formulation. %"hile the KT theory predicts an exponentially diverging correlation length. 316) to 2D KT behavior — tibility for X = 16 layers. thereby taking into account the periodic boundary conditions in the x direction. Correlation functions for %=4 ( ) of size L XL with L =100. To clarify this point. The results of both approaches were interpreted in favor of the KT scenario. To be precise. this ansatz works perfectly in the quasi-2D case of a few layers. ' ' 2 I i i I j i i I i j i I I j i ~ I I f \ I i I j i I ~ i [ i i i I j I i I ~ j i i I i j i I I I 4 ' ' —0 'I i i J i j i I I I I i I I i j i I I I I t0 20 30 distance ~ 40 g ~ exp [ b ( 1 P /f3— ]. . As is demonstrated in Fig. ' and recent MC simulations' are all compatible with a conventional powerlaw behavior g~(l f3/P— P/P.33 0. and susceptibility yccg " with il= —. : —s x 2 (3) and V=%L. however.g. of highproaches.s(0. The phase transitions in the limiting cases N =L (3D) and K =1 (2D) have been investigated by a variety of apIn three dimensions. alternative considerations' a conventional power-law suggested behavior with nontrivial critical exponents v and y. z). (X) for each film thickness X.

334. 71+0.366 23( 30) 0. this time a trend to lower values of I /k and higher values of /3.48 MONTE CARLO SIMULATION OF DIMENSIONAL CROSSOVER. we are.86 2.24 3. respectively. however.751 0(32) 0. (N) =P. In Fig. 670+0.706( 19 ) 0. For each film thickness N these fits provided us with four estimates of P. fits give an even larger exponent of three-parameter I/A.482 6(11) 0. albeit with a much larger error bar. The solid curve is = v3D =0.349 85( 12) 0. with p. We have checked for a systematic trend in our data by discarding more and more points for small N in the fits. 3 we have adopted the quite plausible and commonly accepted hypothesis that „=p. the number of data points included in the fits was 5 or 6.721(9) .397(6) 0.„( ~ )=0.349 67(23 ) 0.3336(4) 0.426 20(58) 0. The values for a single layer deviate slightly from our earlier results in Ref.393 79(36) 0. It is well known that in two dimensions the peak maximum stays finite in the infinite volume limit and that the peak location does not coincide with the transition point but is displayed by about 30% to higher temperatures.57 0. : (7) This value is significantly larger than the theoretical prediction (7).3344(10) 0. (N) and the location of the specific-heat maximum. (N) and.28 0.417 70(91) 0. p.420 61(64) 0. (N) =P.390 87(21) 0. p. In order to clarify the discrepancy with the theoretical prediction (7) it would be desirable to perform further simulations of much larger systems.754 8(35) 0. In a recent MC study of the cosine formulation Schmidt and Schneider obtained from an of Binder's parameter a similar value of analysis 1/X=0. According to Fisher's scaling prediction ' the P.3334(4) 0. TABLE II. since in the present fits we used only the five data points with the largest correlation length. (N) compiled in Table I.. we then fitted the data for g and y to the KT prediction (2) and the corresponding formula for g. As a test for systematic errors (due to omitted correction terms) we also used (2) rewritten as a function of T.358 29( 11) 0.341 86(25 ) x(p) 0.08. In these fits we ' thus always kept v= —. fits to P. . however. Inverse critical temperatures P.538 7( 19) 0. is much worse than in the case of P. „(N) of the specific-heat peaks. (N) p.339 76( 18) to the exponent (8) ers. g N /10. from kT g(p) 2 3 y(T) 0.484 4( 12) 0. It is tempting to identify this 3D region with = 16 layers this is.487 8(27) 0.02 fits P.758 6(59) 0. . Single fits to all data points gave compatible results. (N) values given in Table I [labeled according to the type of KT fit used to determine p. Depending on N.374 43(20) 0.342 25(60) 0. — ( ~ ) is the critical p.366 41( 30) 0. 8 and favor a value of „==/3.(N). We see that with increasing film thickness N the absolute distance from p. p.419 88(60) 0. P. but even for N still perturbed by nonuniversal lattice corrections. 15 809 P. . 1 TABLE I.21 8.401( 13 ) 0.341 89(25) pmax 4 6 10 16 0. In Table I we also give the locations /3.342 28(64) 0.345 77( 15) 0.349 92( 12) 0. =0. it should be kept in mind that (6) is only valid asymptotically for large N.391 29(22) 0. fixed at its theoretical value. 22.002 . requiring layers of sizes of the order of 200 to 400 . In this comparison. (N) ] are collected in Table II.365 81(92) 0. 331 that is slightly smaller than p. (N) decreases.703( 20) 0. 3 we plot =0. (N) should scale asymptotically for large N as a straight line corresponding ( 1/X=O.389(6) 0. — 334 vs N on a log-log scale. „ is visible. Three-parameter 7. +cN with c being a constant and I /A. Having determined the region of 2D behavior.3343( 9 ) 0. howev- P. (6) Here coupling of the 3D bulk system and v3D is the bulk correlation length exponent. + cN p3D gl T) g(p) y( T) y(P) 0. In these fits all points with N ~ 2 are taken into account. 2.417 14( 89) 0. =0. Assuming that also „(N) scales according to (6). Dv3D= — 01 is slightly negative).07 0.01 .365 98(92) 0.725(8) 0. The results of three-parameter fits to (6) for each of the four sets of P. 70+0.754 5( 54) 0.407( 15 ) 0.04 0. we start seeing a region with 3D bulk behavior. with a maximal correlation length between 26 and 46 for N ~ 2. by discarding data points for small N.391 72(54) 0. P.391 30(53) 0. [Recalling that also in 3D the specific-heat peak is finite with a cusplike singularity (the critical exponent a3D =2 — 0. which is hardly significant in view of the increasing error bars.490 3( 30) 0. As a result we observe only a slight trend to smaller values of I/A. We see that the critical coUplings do indeed scale quite nicely down to remarkably small values of N.349 74(24) 0. The quality of the fits. . of course. In Fig. see Fig.

p. corresp onding plots for t e k uite simi ar. Green ca 1971). S. easi y isotro ic wit exp ic' the entropic con ri terms.„. Capehart and M. 1993). Eksp. t e m ines.. 24. CONCLUDING REMARKS . W . of e. . 13 d B. I. Lett.o. is er. 52+0. V'llain. of a 6X 200 lattice X at (a) P=0. Also shown are ' the peak locations P~. 366=P. Joyce. 1479 (1970).. useful discussionn and the Deutsc h e ' ev. d' Con densed Matter I'hy sics V. rres ork. of edited by D. One po ' ' ds de enerate near criticality to rodt a like objects in the z direction. ations are vortex I... Teor. . Vortex lines in a 6X10 section. y(T) (A). JETP 22.. . Thin So i y. Proceedings o the Workshop. 1/A. Schuttler. 355 (/=19) an (h) P=0. K. 't ]. t e o h ld 1 an t near critica 1' th ity ' k h i e behave effectively like the vortex porn s ossible scenario a dvanced in the literava KT p icture. E. Phys. =0. J.29 ACKNOWLEDGMENTS t ~ ~ Do to thank Professor V. D. 8A. K1256. nd ldf V. I. 7 g- . (Fr ance) 36.. w hile in early worrk a value o u i gave a muc h smaller value quo t d more recent s tudies iu. T. J. Schneider. Hal p erin. go f the critica coup i p ': t to N=161 --. 975 eo 5 b M. . e im er. an ' and H. Phys. . V. calculated from KT fits to ) ( ). „(X)of the specific heat ( o ).e v cou ld also not confir m the theoretica 1 pr di tio R ther. suc h 'hat 'h uld look like a gas of vortex p oints onto ' W1 og arithmic long-range ' r ation over t e r1ve d from a summati atment of paraents. p or films of XF spins lation with up itions in the z iree io. Schmi t an T. 01.. Zh. cQO -4 -5 -6 0 ln N ) ( 'th N. Spring er Procee ingss rin (p p g Berlin. ys. 140..b--"in the periodic d f ~ ~ a roe asent to see the true asy m p totic sca 1ng e ies of liqui . Nat er in Computer S' ulation Studies ln W.. Jan ke and K. ' . 4 clearly s h ow h ig. Z.. similar to t h e t rea ). 581 ' 7W. 2194 (1974). h nd 2) J. 49. and y(P)) ('7). Th o t li 1 tri oy h 1 tions displayed in Fi . This work was suppor ted in e G d part b y Deutsche Forsc hungsgemeinsc h a f No. W. . Dohm for a Fo h sc a ort. Fiz. 4. e (X) t e spec' recise mathematical argum ent enforc' ll N a curvature is obvifittho t X). Phy . is a difficult prob em w tions. o ( E im h (1965) [Sov. 'ther "n"d which requires fur b er. Larkin. -B. 678 (19 S. Ambegaokar. th li Ill ints k last three points looks reasona bl comp ' 1 t t ss Let us finally discuss the topologica ince eometnca 11y the films are 3D. In fact. pur ' ' n p otentia lb e w ot 1 S 1S layers.15 810 WOLFHARD JANKE AN KLAUS NATHER 48 Ct C9 cQ- -3 Z'. Binder.

Lett. Phys. Y. I. Berezinskii. C. Apostolakis. A. Zh. Patrascioiu and E. Wolff. 775 (1991). B. 42. F. Phys. J. Butera and M. p. Rev. Phys. J. see F. Phys. FU Berlin. and J. Vol. B 21. and W. Phys. Wortis. Janke and K. Gauge Fields in Condensed Matter (World Scientific. Singapore. 238 (1990). DeLapp. Yu. Teor. 7419 (1993). Gupta. Ferer. Phys. A. JETP 34. 356. ~ W. Savit. Phys. 1989). R. C. Rev. S. Rev. 1. Linke. 341 (1973)]. Sokal. Vink. B 8. Lett. and J. Butera. 62. in Progress in I. B 33. M. 581 (1990). C. B 241. 5205 (1973). Temperature Physics. H. Kosterlitz. and M. 15 811 Phys. JETP 37. G. Nucl. 354. Phys. .ow (North-Holland. P. XIII. Adler. 1144 (1971) [Sov. A. Phys. Rev. ~sV. Gasparini and I. ibid. Lett. B 305. Fiz. Comi. L. ibid. M. 10769 (1990). Kosterlitz and D. R. 2883 (1992). Moore. Edwards. Battrouni. Rev. Patrascioiu. and G. I. F. G. edited by D. 40. ~4U. Eksp. L137 {1985). M. Phys. 875 (1988). J. Vol. 1046 (1974). 453 (1980). Int. M. J. 623 (1988). M. Phys. B 45. J. Popov. J. 61. 6519 (1988). 1181 (1973). Phys. Phys. . 8W. and F. M. 64. 1251 (1990). J. Phys. P. ~ Y. O. V. ibid. Zh. Rhee. Jpn. 61. 1991. 4725 (1986). Ferer and Z. Rev. Rev. M. 29. Lett. E. I4W. N. Stamatescu. Janke. 672 (1973) [Sov. 52. A 148. Soc. For a recent review. 1992). Baillie. R. ~ K. U. Rev. M. J. 610 (1972)]. Baillie. J. Gasparini. Ami and H. 3976 (1980). 306 (1990). ibid. 11 (1991). Eksp. Rev. D. 11 969 (1993). Seiler. Nather. Janke. 1996 (1988). Phys. R. Lett. Phys. Phys. Nucl. G. 2169 (1992). 47. Phys. Phys. Maps and R. B 322. Phys. U. C 7. 47. B 39. B 334. Kleinert. Hulsebos. Phys. Rev. Teor. Lett. Mod. Seiler. 4692 {1986). Brewer Amsterdam. J. J. B 33. Janke. (Paris) 46. Thouless. 534 (1989). Phys. C. B 48. 289 (1991). Lett. 1533 (1981). Finotello. Phys. Goodman. Meyer. Marchesini. G. LeGuillou and J. C 6. Comi. Wolff. M. Nucl. Physica A (to be published). Hallock. . A. Hasenbusch and S. Zinn-Justin. Lett. Kleinert. Nather. D. Smit. Wolff. Phys. 759 (1989). 60. and V. Diplom thesis. Holm. J. Rev. and A. Fiz. Gupta and C. J. 361 (1989). A 157. Theor. C. Rev. 61. Mo.48 MONTE CARLO SIMULATION OF DIMENSIONAL CROSSOVER. Fox.

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