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arXiv:cond-mat/9702138 · Physical Review Letters

Temperature Dependent Correlation Length for the S=1/2 Quantum Heisenberg Antiferromagnet on the Square Lattice

Jae-Kwon Kim, D. P. Landau, Matthias Troyer

Published Aug 25, 1997• 17 citations
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Abstract

We present an analysis of high precision Monte Carlo data for the two dimensional S=1/2 quantum Heisenberg antiferromagnet up to $ξ= 95.7(3)$ obtained by the continuous time version of the loop algorithm. Our data are in good agreement with a prediction of the recent theory (Phys. Rev. Lett. vol. 77, 3439 (1996)) in very high temperature regime, but they strongly disagree with it in the low temperature regime.

DOI
10.1103/physrevlett.79.1583

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We present an analysis of high precision Monte Carlo data for the two dimensional S=1/2 quantum Heisenberg antiferromagnet up to ξ=95.7(3)ξ= 95.7(3)ξ=95.7(3) obtained by the continuous time version of the loop algorithm. Our data are in good agreement with a prediction of the recent theory (Phys. Rev. Lett. vol. 77, 3439 (1996)) in very high temperature regime, but they strongly disagree with it in the low temperature regime.
Using an extended version of Handscomb's Monte Carlo method we study the spin-(1/2 quantum antiferromagnetic Heisenberg model on square lattices of various sizes. The calculated correlation length associated with antiferromagnetic order grows very rapidly as the temperature is lowered suggesting an essential singularity. Our results are consistent with those recently observed by neutron scattering done on Lo2{\mathrm{Lo}}_{2}Lo2​CuO4{\mathrm{CuO}}_{4}CuO4​.
Spin-1/2 nearest neighbor Heisenberg antiferromagnet and XY model on a square lattice are studied via large scale quantum Monte Carlo simulations using a fast and efficient multispin coding algorithm on the Caltech/JPL MarkIIIfp parallel supercomputer, based on the Suzuki-Trotter transformation. We performed simulations with very good statistics on lattices as large as 128x128 spins, in the temperature range from 0.1 to 2.5 in units of the effective exchange coupling J. We calculated energy, specific heat, magnetic susceptibilities and also spin correlation functions from which we deduce the correlation lengths. For the Heisenberg model, at temperatures higher than J the results are in excellent agreement with high-temperature series expansion. At low temperatures the long wavelength behavior is essentially classical. Our data show that the correlation length and staggered susceptibility are quantitatively well described by the renormalized classical picture at the 2-loop level of approximation. From the divergence of the correlation length, we deduce the value of the quantum renormalized spin stiffness, [rho][subscript s]/J = 0.199(2). We give evidence that the correlation function is of the Ornstein-Zernicke type. By comparing the largest measured correlation lengths with neutron scattering experiments on La2CuO4, we deduce the value of effective exchange coupling J = 1450±30 K. By measuring the imaginary time-dependent correlation functions, we show that the dynamics of the model can be well understood within a Bose liquid-type picture. The spin waves are rather sharp throughout most of the Brillouin zone and the damping is weakly dependent on the wave vector. In the case of the XY model, convincing numerical evidence is obtained on square lattices as large as 96x96 that the spin-1/2 XY model undergoes a Kosterlitz-Thouless (KT) phase transition at kTc/J = 0.350(4). The correlation length and in-plane susceptibility diverge at Tc precisely according to the form predicted by Kosterlitz and Thouless for the classical XY model. The specific heat increases very rapidly on heating near Tc and exhibits a peak around kT/J = 0.45. We also measure the spin stiffness and the correlation function exponent below the transition temperature. Within the statistical accuracy of the measurements, the results are well described by the square root singularity (with a nonuniversal amplitude) below Tc, and they have the universal values in agreement with KT theory at Tc.
We present thermodynamic measurements of various physical observables of the two-dimensional S=1/2S\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}1/2S=1/2 isotropic quantum Heisenberg antiferromagnet on a square lattice, obtained by quantum Monte Carlo methods. The results are in excellent agreement with field-theoretical predictions. The issue of the existence of a crossover from quantum critical to renormalized classical regime is clarified.
The correlation length of the square-lattice spin-1/2 Heisenberg antiferromagnet is studied in the low-temperature (asymptotic-scaling) regime. Our novel approach combines a very efficient loop cluster algorithm---operating directly in the Euclidean time continuum---with finite-size scaling. This enables us to probe correlation lengths up to $\ensuremath{\xi}\ensuremath{\approx}350000$ lattice spacings, more than 3 orders of magnitude larger than in any previous study. We resolve a conundrum concerning the applicability of asymptotic-scaling formulas to experimentally and numerically determined correlation lengths. Our results have direct implications for the zero-temperature behavior of spin-1/2 ladders.
We use the diagram technique for spin operators to calculate Green's functions and observables of the spin-12\frac{1}{2}21​ quantum Heisenberg antiferromagnet on a square lattice. The first corrections to the self-energy and interaction are taken into account in the chain diagrams. The approximation reproduces main results of Takahashi's modified spin-wave theory [Phys. Rev. B 40, 2494 (1989)] and is applicable in a wider temperature range. The energy per spin calculated in this approximation is in good agreement with the Monte Carlo and small-cluster exact-diagonalization calculations in the range $0<~T\ensuremath{\lesssim}1.2J$ where J is the exchange constant. For the static uniform susceptibility the agreement is good for $T\ensuremath{\lesssim}0.6J$ and becomes somewhat worse for higher temperatures. Nevertheless the approximation is able to reproduce the maximum in the temperature dependence of the susceptibility near T=0.9J.T=0.9J.T=0.9J.
Quantum phase transition of site-diluted and bond-diluted Heisenberg antiferromagnets on square lattices is studied. By using the novel continuous-time loop algorithm, we perform quantum Monte Carlo simulations on quite larger lattices at extremely lower temperatures than the previous numerical studies. It is found that the antiferromagnetic long-range order at T = 0 persists so long as a cluster of magnetic sites percolates, that is, the critical concentration is equal to the classical percolation threshold, in both of the site-diluted and bond-diluted cases. Furthermore, we find that some critical exponents, such as the magnetization exponent β, are non-classical and strongly depend on the spin size S. On the other hand, we show that the correlation-length exponent ν is universal and is equal to the classical value (ν=4/3).