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The Journal of Chemical Physics

Ground state of the quantum anisotropic planar rotor model: A finite size scaling study of the orientational order–disorder phase transition

Balázs Hetényi, B. J. Berne

Published Feb 22, 2001• 4 citations
Publisher

Abstract

The ground state properties of the quantum anisotropic planar rotor (QAPR) model, which was constructed to describe the orientational ordering of homonuclear diatomic molecules on inert surfaces, are investigated theoretically using diffusion Monte Carlo. The implementation of the descendant weighing (DW) technique due to Casulleras and Boronat [Phys. Rev. B 52, 3654 (1995)] is used, for which an alternate derivation is presented, based on the path-integral representation of the imaginary time propagator. We calculate the order parameter and then perform finite size scaling in order to search for a critical reduced rotational constant Bc* at zero temperature. Our simulation results indicate that a critical rotational constant is at Bc*≈0.25. The behavior of the kinetic and potential energies show strong evidence for local, single-rotor tunneling as the driving mechanism for the phase transition. A Gaussian mean-field treatment is also presented, in which the most important mechanism is local, single-rotor tunneling. While quantitatively the mean-field phase transition is not in agreement with the simulation results, the energy curves show qualitative similarities. In both cases, the phase transition occurs at the point where the kinetic energy reaches a maximum as a function of the reduced rotational constant B*.

DOI
10.1063/1.1337858

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The ground state properties of the quantum anisotropic planar rotor (QAPR) model, which was constructed to describe the orientational ordering of homonuclear diatomic molecules on inert surfaces, are investigated theoretically using diffusion Monte Carlo. The implementation of the descendant weighing (DW) technique due to Casulleras and Boronat [Phys. Rev. B 52, 3654 (1995)] is used, for which an alternate derivation is presented, based on the path-integral representation of the imaginary time propagator. We calculate the order parameter and then perform finite size scaling in order to search for a critical reduced rotational constant Bc* at zero temperature. Our simulation results indicate that a critical rotational constant is at Bc*≈0.25. The behavior of the kinetic and potential energies show strong evidence for local, single-rotor tunneling as the driving mechanism for the phase transition. A Gaussian mean-field treatment is also presented, in which the most important mechanism is local, single-rotor tunneling. While quantitatively the mean-field phase transition is not in agreement with the simulation results, the energy curves show qualitative similarities. In both cases, the phase transition occurs at the point where the kinetic energy reaches a maximum as a function of the reduced rotational constant B*.
The orientational behavior of the quantum anisotropic planar rotor model is studied by means of the path-integral Monte Carlo method combined with finite size scaling. We compare a system where all angular momentum states are allowed, and one where the angular momentum is restricted to have even values. We find that a reentrant phase transition is present in the unrestricted case, where the system reenters a disordered phase upon cooling. Cumulants that are sensitive to the order of the transition indicate that the phase transition is second order. In the parameter range investigated in this paper, the even angular momentum system does not show reentrance.
We introduce a path integral Monte Carlo approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without having to break the paths. The discrete nature of the momentum basis also allows the use of rejection-free Gibbs sampling techniques. To illustrate the method, we study the collective behavior of N confined planar rotors with dipole-dipole interactions, a system known to exhibit a quantum phase transition from a disordered to an ordered state at zero temperature. Ground state properties are obtained using the path integral ground state method. We propose a Bond-Hamiltonian decomposition for the high temperature density matrix factorization of the imaginary time propagator. We show that cluster-loop type moves are necessary to overcome ergodicity issues and to achieve efficient Markov chain updates. Ground state energies and angular momentum properties are computed and compared with density matrix renormalization group benchmark results. In particular, the derivative of the kinetic energy with respect to the interaction strength estimator is presented as a successful order parameter for the detection of the quantum phase transition.
The quantum phase transitions of dipoles confined to the vertices of two-dimensional lattices of square and triangular geometry is studied using path integral ground state quantum Monte Carlo. We analyze the phase diagram as a function of the strength of both the dipolar interaction and a transverse electric field. The study reveals the existence of a class of orientational phases of quantum dipolar rotors whose properties are determined by the ratios between the strength of the anisotropic dipole-dipole interaction, the strength of the applied transverse field, and the rotational constant. For the triangular lattice, the generic orientationally disordered phase found at zero and weak values of both dipolar interaction strength and applied field is found to show a transition to a phase characterized by net polarization in the lattice plane as the strength of the dipole-dipole interaction is increased, independent of the strength of the applied transverse field, in addition to the expected transition to a transverse polarized phase as the electric field strength increases. The square lattice is also found to exhibit a transition from a disordered phase to an ordered phase as the dipole-dipole interaction strength is increased, as well as the expected transition to a transverse polarized phase as the electric field strength increases. In contrast to the situation with a triangular lattice, on square lattices, the ordered phase at high dipole-dipole interaction strength possesses a striped ordering. The properties of these quantum dipolar rotor phases are dominated by the anisotropy of the interaction and provide useful models for developing quantum phases beyond the well-known paradigms of spin Hamiltonian models, implementing in particular a novel physical realization of a quantum rotor-like Hamiltonian that possesses an anisotropic long range interaction.
In this work we have used extensive Monte Carlo simulations and finite size scaling theory to study the phase transition in the dipolar planar rotator model (dPRM), also known as dipolar XY model. The true long-range character of the dipolar interactions was taken into account by using the Ewald summation technique. Our results for the critical exponents do not fit those from known universality classes. We observed that the specific heat is apparently non-divergent and the critical exponents are ν = 1.277(2), β = 0.2065(4) and γ = 2.218(5). The critical temperature was found to be T(c) = 1.201(1). Our results are clearly distinct from those of a recent renormalization group study from Maier and Schwabl (2004 Phys. Rev. B 70 134430) and agrees with the results from a previous study of the anisotropic Heisenberg model with dipolar interactions in a bilayer system using a cut-off in the dipolar interactions (Mól and Costa 2009 Phys. Rev. B 79 054404).
We consider quantum rotors or Ising spins in a transverse field on a d-dimensional lattice, with random, frustrating, short-range, exchange interactions. The quantum dynamics are associated with a finite moment of inertia for the rotors, and with the transverse field for the Ising spins. For a suitable distribution of exchange constants, these models display spin-glass and quantum paramagnet phases and a zero-temperature (T) quantum transition between them. An earlier exact solution for the critical properties of a model with infinite-range interactions cna be reproduced by minimization of a Landau effective-action functional for the model in finite d with short-range interactions. The functional is expressed in terms of a composite spin field which is bilocal in time. The mean-field phase diagram near the T=0 critical point is mapped out as a function of T, strength of the quantum coupling, and applied fields. The spin-glass phase has replica symmetry breaking; but, as in the classical Ising spin glass, the order parameter becomes replica symmetric as T\ensuremath{\rightarrow}0. Next we examine the consequences of fluctuations about the mean field for the critical properties. Above d=8, and with certain restrictions on the values of the Landau couplings, we find that the transition is controlled by a Gaussian fixed point with mean-field critical exponents. For couplings not attracted by the Gaussian fixed point above d=8, and for all physical couplings below d=8, we find runaway renormalization-group flows to strong coupling. General scaling relations that should be valid even at the strong-coupling fixed point are proposed and compared with Monte Carlo simulations.
The nature of phase transitions occurring in the two-dimensional spin-1 lattice model with the first- and second-nearest-neighbor interactions is studied using Monte Carlo methods. This system models the adsorption of rigid diatomic molecules $(A\text{\ensuremath{-}}B)$ on (100) surfaces of crystals, assuming that each molecule is oriented perpendicularly to the crystal surface, and the binding energy depends on whether the AAA atom or BBB atom is adsorbed. It is shown that under the condition of a fully filled lattice, the order-disorder transition of the superantiferromagnetic (SAF) phase may occur via a continuous as well as a first-order phase transition, depending on the model parameters. The continuous order-disorder transition of the SAF phase is found to be nonuniversal. The nature of the various phase transitions is analyzed by the finite size scaling method. The application of this method is also demonstrated for the case of a second-order transition from one ordered phase to another ordered phase. We have also demonstrated that the phase diagram topology changes with the model parameters. While at low temperatures a first-order transition between the SAF phase and the $c(2\ifmmode\times\else\texttimes\fi{}2{)}_{\mathrm{AF}}$-ordered phase corresponding to a half-filled lattice occurs, this transition line at higher temperatures may terminate either by a triple point or a tricritical point. For the latter case a phase diagram with a different type of multicritical point is suggested.