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Journal of Applied Physics

Quantum Monte Carlo simulation of two-dimensional S=1/2 antiferromagnets with very weak easy-plane anisotropy

Alessandro Cuccoli, Tommaso Roscilde, V. Tognetti, Ruggero Vaia, Paola Verrucchi

Published May 15, 2003• 3 citations
Publisher

Abstract

We study the critical and thermodynamic properties of an S=1/2 two-dimensional quantum XXZ antiferromagnet with weak easy-plane anisotropy using the continuous-time quantum Monte Carlo method based on the loop-cluster algorithm. A detailed finite-size scaling analysis reveals that the model displays a finite temperature Berezinskii–Kosterlitz–Thouless (BKT) transition for anisotropy as small as 10−3, the dominant isotropic coupling. For larger anisotropy (10−2) we single out relevant features of anisotropic behavior that anticipate the BKT transition. Implications for experimental observation of a BKT phase in real magnets are discussed.

DOI
10.1063/1.1537698

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We study the critical and thermodynamic properties of an S=1/2 two-dimensional quantum XXZ antiferromagnet with weak easy-plane anisotropy using the continuous-time quantum Monte Carlo method based on the loop-cluster algorithm. A detailed finite-size scaling analysis reveals that the model displays a finite temperature Berezinskii–Kosterlitz–Thouless (BKT) transition for anisotropy as small as 10−3, the dominant isotropic coupling. For larger anisotropy (10−2) we single out relevant features of anisotropic behavior that anticipate the BKT transition. Implications for experimental observation of a BKT phase in real magnets are discussed.
Abstract We study the thermodynamic properties of anisotropic two‐dimensional quantum antiferromagnets, with both easy‐plane and easy‐axis anisotropy. We make use of the Quantum Monte Carlo (QMC) method based on the continuous‐time loop algorithm. For S = 1/2 and very small anisotropies our QMC data reveal that both the Ising and Berezinskii–Kosterlitz–Thouless universality class (for the easy‐axis and easy‐plane models, respectively) are well observed and that the critical temperature remains finite even for anisotropies as small as 10–3, i.e. comparable to the anisotropies measured in real layered compounds; this result rules out the possibility of quantum fluctuations to destroy the finite‐temperature transition before the isotropic limit is reached. The phase diagram of the S = 1/2 2d‐XXZ antiferromagnet in the region of small anisotropies is then presented.
Results of Monte Carlo simulations of the ferromagnetic classical XXZ model on a square lattice are reported for interactions of the out of plane spin components \ensuremath{\lambda} varying between 0 and 0.99. For all the value of \ensuremath{\lambda} the signature of a Berezinskii-Kosterlitz-Thouless (BKT) phase transition was observed, and the corresponding critical temperature was located both by BKT fits and finite-size scaling methods. Data for in-plane and out of plane susceptibility, correlation length, specific heat, and internal energy are given in a broad range of temperature and for lattice sizes ranging from 32\ifmmode\times\else\texttimes\fi{}32 to 256\ifmmode\times\else\texttimes\fi{}256.
We examine the thermal properties of the spin-1 Heisenberg antiferromagnet on the honeycomb lattice in the presence of an easy-plane single-ion anisotropy as well as the effects of an additional weak in-plane easy-axis anisotropy. In particular, using large-scale quantum Monte Carlo simulations, we analyze the scaling of the correlation length near the thermal phase transition into the ordered phase. This allows us to quantify the temperature regime above the critical point in which -- in spite of the additional in-plane easy-axis anisotropy -- characteristic easy-plane physics, such as near a Berezinskii-Kosterlitz-Thouless transition, can still be accessed. Our theoretical analysis is motivated by recent neutron scattering studies of the spin-1 compound BaNi2{}_22​V2{}_22​O8{}_88​ in particular, and it addresses basic quantum spin models for generic spin-1 systems with weak anisotropies, which we probe over the full range of experimentally relevant correlation length scales.
Early theoretical studies of the two-dimensional XY model with four-fold anisotropy (XY h 4 ) predicted that any finite anisotropy should completely suppress Kosterlitz–Thouless (KT) transition of the isotropic system and replace it with a second-order phase transition. This prediction is inconsistent with Monte Carlo (MC) simulations, which suggested KT-like behavior at weak anisotropy. To resolve this discrepancy, we performed large-scale MC simulations to systematically examine the XY h 4 model across a wide range of anisotropic strengths. Our results indicate that while weak anisotropy can mimic KT behavior in small systems, a detailed finite-size scaling analysis of larger systems reveals that the temperature derivative of Binder ratio and the correlation length ratio displays scaling behaviors characteristic of a second-order transition even at the weak h 4 values. The critical exponent ν is non-universal and varies continuously with h 4 from weak to strong anisotropy. These findings confirm that XY h 4 model exhibits a second-order phase transition for weak finite anisotropy, effectively reconciling theoretical predictions with numerical observations.
The critical behavior of 2D magnetic easy-plane systems has mainly been studied by the classical XY model. However, the z components of the spins have to be considered in order to describe real systems, and their fluctuations cannot positively be neglected when quantum effects are to be included, quantum spins being intrinsically three-component objects. Therefore, Monte Carlo simulations are performed for the Heisenberg ferromagnet with easy-plane anisotropy (XXZ model) on a two-dimensional square lattice with a twofold aim: first, to obtain accurate quantitative results about the critical behavior of the classical model, showing the relevant role played by the out-of-plane fluctuations; second, to open the way for approaching the quantum thermodynamics by means of the effective Hamiltonian method that reduces the quantum thermodynamics of the XXZ ferromagnet to the investigation of an effective classical model with temperature-dependent renormalized interaction parameters. Specific heat, magnetic susceptibility, and correlation length are calculated in the critical region for lattice sizes up to 128×128. These quantities preserve the Kosterlitz–Thouless behavior of the XY model. For the transition temperature of the classical XX0 model we obtain the estimate kBTc/(JS̃2)=0.69±0.01.
We examine the thermal properties of the spin-1 Heisenberg antiferromagnet on the honeycomb lattice in the presence of an easy-plane single-ion anisotropy as well as the effects of an additional weak in-plane easy-axis anisotropy. In particular, using large-scale quantum Monte Carlo simulations, we analyze the scaling of the correlation length near the thermal phase transition into the ordered phase. This allows us to quantify the temperature regime above the critical point in which---in spite of the additional in-plane easy-axis anisotropy---characteristic easy-plane physics, such as near a Berezinskii-Kosterlitz-Thouless transition, can still be accessed. Our theoretical analysis is motivated by recent neutron scattering studies of the spin-1 compound BaNi2V2O8\mathrm{Ba}{\mathrm{Ni}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}BaNi2​V2​O8​ in particular, and it addresses basic quantum spin models for generic spin-1 systems with weak anisotropies, which we probe over the full range of experimentally relevant correlation length scales.