We study the Ising model with competing ferromagnetic nearest- and antiferromagnetic next-nearest-neighbor interactions of strengths J 1 > 0 and J 2 < 0 , respectively, on the honeycomb lattice. For J 2 > − J 1 / 4 it has a ferromagnetic ground state, and previous work has shown that at least for J 2 ≳ − 0.2 J 1 the transition is in the Ising universality class. For even lower J 2 some indicators pointing towards a first-order transition were reported. By utilizing population annealing Monte Carlo simulations together with a rejection-free and adaptive update, we can equilibrate systems with J 2 as low as − 0.23 J 1 . By means of a finite-size scaling analysis we show that the system undergoes a second-order phase transition within the Ising universality class at least down to J 2 = − 0.23 J 1 and, most likely, for all J 2 > − J 1 / 4 . As we show here, there exist very long-lived metastable states in this system explaining the first-order like behavior seen in only partially equilibrated systems.
We study the Ising model with competing ferromagnetic nearest- and antiferromagnetic next-nearest-neighbor interactions of strengths J 1 > 0 and J 2 < 0 , respectively, on the honeycomb lattice. For J 2 > − J 1 / 4 it has a ferromagnetic ground state, and previous work has shown that at least for J 2 ≳ − 0.2 J 1 the transition is in the Ising universality class. For even lower J 2 some indicators pointing towards a first-order transition were reported. By utilizing population annealing Monte Carlo simulations together with a rejection-free and adaptive update, we can equilibrate systems with J 2 as low as − 0.23 J 1 . By means of a finite-size scaling analysis we show that the system undergoes a second-order phase transition within the Ising universality class at least down to J 2 = − 0.23 J 1 and, most likely, for all J 2 > − J 1 / 4 . As we show here, there exist very long-lived metastable states in this system explaining the first-order like behavior seen in only partially equilibrated systems.
Meandering stripes in the frustrated J1-J2 Ising model on the honeycomb lattice
We study the frustrated J1-J2 Ising model on the honeycomb lattice with ferromagnetic nearest-neighbor couplings fixed at J1=1 and strong antiferromagnetic next-nearest-neighbor interactions, i.e., J2≤−1/4. Little is known for this range of J2, whereas for less negative values of J2 the system orders ferromagnetically at low temperatures and appears to remain in the Ising universality class. In previous work it was shown that the model has a largely degenerate ground state, and it was conjectured that there is some kind of phase transition. We introduce a complex-valued nematic order parameter, which can differentiate between the high-temperature paramagnetic phase and the observed partially-disordered stripe phase at lower temperatures. Configurations in this phase consist of stripes of spins parallel with respect to one lattice direction, which collectively meander along the remaining two, producing partially disordered ground states. The sharp peaks in the specific heat observed in earlier work only appear when using periodic boundary conditions and are absent for free boundaries. Additionally, we reveal a striking dependence of the behavior on the aspect ratio of the considered samples. Ultimately, even a careful finite-size scaling analysis for J2=−0.5 and J2=−1 is unable to clearly discern between a crossover without any singularities and some form of continuous transition, including the possibility of an infinite-order transition of the Berezinskii-Kosterlitz-Thouless (BKT) type. For J2=−1/4 we find that the system remains disordered at all temperatures and that it exhibits a finite ground-state entropy per site, for which our simulations provide the accurate asymptotic estimate S(T=0)/N=0.23096093(14) in the thermodynamic limit N→∞.
Frustrated spin systems exhibit a wide range of phenomena such as novel phases, residual entropy and glassy dynamics. In contrast to the usual assumption of universality, microscopic details such as the underlying lattice structure often play a crucial role in these systems. In this dissertation the frustrated J1-J2 Ising model on the honeycomb lattice is considered. Earlier work shows that the coupling ratio R = J2 /|J1 | = −1/4 separates regions of two different ground states. Above this threshold the ground state is (anti-)ferromagnetically ordered for (anti-)ferromagnetic J1 , whereas below it infinitely many states of minimal energy exist. A recent Monte Carlo (MC) study by Žukovič finds a continuous transition with Ising critical exponents for R ≥ −0.2, leaving open the question of criticality for −1/4 < R < −0.2, for which the study was obfuscated by the presence of strong metastability. The regime with the highly degenerate ground states (R < −1/4), on the other hand, is characterized by feature-rich specific heat curves, and slow low-temperature dynamics reminiscent of spin glasses, although there is no disorder in this system. Prior to this work, no order parameter has been identified, and there is no clear understanding of its potentially critical behavior. Here, the question of criticality for −1/4 < R < −0.2 is addressed, and Ising universality is found for lower values of R, namely, at least for R ≥ −0.23. This result is achieved by carrying out finite-size scaling analyses of response functions like the magnetic susceptibility, and of the complex partition function zeros. In both cases, the underlying numerical data was generated using population annealing (PA) MC, a framework devised for spin glasses but generally applicable to systems with metastability. Furthermore, the region of degenerate ground states is studied using different boundary conditions, which are found to strongly affect the thermodynamic observations. A broken symmetry at zero temperature is identified, which can be quantified using a complex nematic order parameter. The MC data are consistent with a continuous symmetry-breaking transition. However, due to the limited system sizes that could be studied, and the presence of strong finite-size effects, one cannot rule out a higher-order transition or a cross-over without any singularities. In the process of studying this system, also the understanding of the PA framework was further developed. Specifically, the role of the resampling step in the algorithm was investigated. While it is crucial for efficient equilibration, no benefit is found in noisier resampling schemes such as the multinomial resampling method. Instead, two resampling schemes, which have the lowest sampling variance, are identified as preferential.:1 Introduction I Background and Methodology 2 Background 2.1 Fundamentals of Statistical Mechanics 2.1.1 Equilibrium ensembles 2.1.2 Phase transitions and critical behavior 2.1.3 Common spin models 2.2 Frustrated Spin Models 2.2.1 Frustrated J1-J2 Ising model on the square lattice 2.2.2 Gonihedric model in two dimensions 2.3 Monte Carlo Simulations 2.3.1 Fundamentals 2.3.2 Autocorrelation and error bars in MCMC time series 2.3.3 Possible implementations 2.3.4 Generalized ensemble methods 3 Methodology 3.1 General Algorithmic Design 3.2 Population Annealing 3.2.1 Algorithm 3.2.2 Assessing population annealing performance 3.2.3 Adaptive temperature steps 3.2.4 Weighted averages 3.2.5 Population annealing and first-order transitions 3.3 Estimating Critical Exponents from Finite Systems 3.3.1 Standard finite size scaling 3.3.2 Complex partition function zeros II Results 4 Algorithmic Improvements and Extensions to the Population Annealing Framework 4.1 Resampling Step in Population Annealing 4.1.1 Conceptual overview 4.1.2 Possible resampling methods 4.1.3 Benchmarking different resampling methods 4.1.4 Simulation results 4.1.5 PA simulations with finite populations in the limit of perfect equilibration 4.1.6 PA simulations in the limit of infinite populations and perfect equilibration 4.1.7 Conclusion 4.2 Using Population Annealing on Many Computing Nodes 4.2.1 Literature overview and different rebalancing schemes 4.2.2 Simulations of simulations 4.2.3 Conclusion and outlook 4.3 Adaptive Number of Spin Updates in Population Annealing 4.4 Microcanonical Population Annealing 5 The Frustrated J1-J2 Ising Model on the Honeycomb Lattice 5.1 Overview 5.2 Regime of Ising Universality Class 5.2.1 Finite-size scaling analysis 5.2.2 Energy barriers 5.2.3 Exploring the complex partition function zeros 5.3 Finite Ground State Entropy per Spin for J2/|J1| = −1/4 5.4 Highly Degenerate Striped Phase for J2/|J1| < −1/4 5.4.1 Boundary conditions 5.4.2 Energy minimization and ground states 5.4.3 Topological defects 5.4.4 Observables 5.4.5 Simulation details 5.4.6 Simulation results for R = −0.5 5.4.7 Simulation results for R = −1 5.4.8 Discussion 5.4.9 Conclusion and outlook 6 Parallel tempering and its infinite-swap limit 6.1 Formalism 6.2 Details on Implementation 6.3 Numerical Results from INS-PT Simulations 6.3.1 One-dimensional Ising model 6.3.2 Two-dimensional Ising model 6.3.3 q-state Potts model 6.3.4 Lennard-Jones clusters 6.4 Discussion 7 Conclusions and outlook Bibliography Appendices A Algorithmic Improvements and Extensions to the Population Annealing framework: Further details A.1 Generating correlated energy time series B J1-J2 honeycomb Ising model: Further plots and details B.1 GPU domain decomposition B.2 Finite-size scaling using Metropolis population annealing B.3 The decoupled antiferromagnet limit B.4 Zero temperature value of the nematic order parameter B.5 Percolation properties for J2 = −0.5 B.6 Binder parameter of the one-dimensional Ising model C Application for Ethical Approval
We consider the thermal phase transition from a paramagnetic to a stripe-antiferromagnetic phase in the frustrated two-dimensional square-lattice Ising model with competing interactions J1<0 (nearest neighbor, ferromagnetic) and J2>0 (second neighbor, antiferromagnetic). The striped phase breaks a Z4 symmetry and is stabilized at low temperatures for g=J2/∣J1∣>1/2. Despite the simplicity of the model, it has proved difficult to precisely determine the order and the universality class of the phase transitions. This was done convincingly only recently by Jin et al. [Phys. Rev. Lett. 108, 045702 (2012)]. Here, we further elucidate the nature of these transitions and their anomalies by employing a combination of cluster mean-field theory, Monte Carlo simulations, and transfer-matrix calculations. The J1-J2 model has a line of very weak first-order phase transitions in the whole region 1/2<g<g∗, where ${g}^{*}=0.67\ifmmode\pm\else\textpm\fi{}0.01$. Thereafter, the transitions from g=g∗ to $g\ensuremath{\rightarrow}\ensuremath{\infty}$ are continuous and can be fully mapped, using universality arguments, to the critical line of the well-known Ashkin-Teller model from its four-state Potts point to the decoupled Ising limit. We also comment on the pseudo-first-order behavior at the Potts point and its neighborhood in the Ashkin-Teller model on finite lattices, which in turn leads to the appearance of similar effects in the vicinity of the multicritical point g∗ in the J1-J2 model. The continuous transitions near g∗ can therefore be mistaken for first-order transitions, and this realization was the key to understanding the paramagnetic-striped transition for the full range of g>1/2. Most of our conclusions are based on Monte Carlo calculations, while the cluster mean-field and transfer-matrix results provide useful methodological benchmarks for weakly first-order behaviors and Ashkin-Teller criticality.
In this work the ordering processes in classical frustrated Ising models and the ground-state behavior of frustrated quantum spin models are investigated. In the first part the phase transition from a high-temperature paramagnetic phase to a antiferromagnetic ground state is analyzed for the square-lattice Ising model with competing antiferromagnetic interactions between nearest- and next-nearest-neighbor spins. In the case of spatially isotropic interactions the phase transition to a collinear state is of special interest. Using Monte-Carlo simulations on finite lattices as well as field-theoretical methods for the continuous model it is shown that depending on the frustration three different sectors can be distinguished that show (i) Ising-universal behavior (ii) Ashkin-Teller-like non-universal behavior (varying critical exponents) and (iii) non-critical first-order behavior. For spatially anisotropic interactions the emergence of an intermediate incommensurate phase is verified by means of Monte-Carlo simulations which has been predicted by earlier mean-field calculations. The nature of this phase is studied analyzing spin-spin correlation functions and its ordering wave-vector reveals a strong temperature and size dependence. In the second part the influence of quantum fluctuations on classical antiferromagnetic ground states are investigated in anisotropic quantum spin-1/2 Heisenberg models with competing interactions. Using quantum Monte-Carlo simulations, exact diagonalization and perturbation theory the ground-state phase diagrams are calculated for a square lattice with nearest- and next-nearest-neighbor interactions and a honeycomb lattice with up to third-nearest-neighbor interactions whereby the fluctuations are chosen to be non-frustrating. For both cases the stability regions of classical magnetic states are identified and an intermediate phase is detected that shows no sign of long-range magnetic order. Further calculations also rule out valence-bond-crystal or topological order for this state, thus a quantum disordered ground state is stabilized in these models.
We study the ground-state (GS) properties of the frustrated spin-21J1--J2--J3 Heisenberg model on the two-dimensional honeycomb lattice with ferromagnetic nearest-neighbor (${J}_{1}=\ensuremath{-}1$) exchange and frustrating antiferromagnetic next-nearest-neighbor (J2>0) and next-next-nearest-neighbor (J3>0) exchanges, for the case J3=J2. We use the coupled-cluster method implemented to high orders of approximation, complemented by the Lanczos exact diagonalization of a large finite lattice with 32 sites, in order to calculate the GS energy, magnetic order parameter, and spin-spin correlation functions. In one scenario we find a quantum phase transition point between regions characterized by ferromagnetic order and a form of antiferromagnetic (``striped'') collinear order at ${J}_{2}^{c}\ensuremath{\approx}0.1095\ifmmode\pm\else\textpm\fi{}0.0005$, which is below the corresponding hypothetical transition point at J2cl=71 ($\ensuremath{\approx}0.143$) for the classical version of the model, in which we momentarily ignore the intervening noncollinear spiral phase in the region 101<J2<51. Hence we see that quantum fluctuations appear to stabilize somewhat the collinear antiferromagnetic order in preference to the ferromagnetic order in this model. We compare results for the present ferromagnetic case (with ${J}_{1}=\ensuremath{-}1$) to previous results for the corresponding antiferromagnetic case (with J1=+1). The magnetic order parameter is found to behave similarly for the ferromagnetic and the antiferromagnetic models for large values of the frustration parameter J2. However, there are considerable differences in the behavior of the order parameters for the two models for ${J}_{2}/|{J}_{1}|\ensuremath{\lesssim}0.6$. For example, the quasiclassical collinear magnetic long-range order for the antiferromagnetic model (with J1=+1) breaks down at ${J}_{2}^{{c}_{2}}\ensuremath{\approx}0.60$, whereas the ``equivalent'' point for the ferromagnetic model (with ${J}_{1}=\ensuremath{-}1$) occurs at ${J}_{2}^{c}\ensuremath{\approx}0.11$. Unlike in the antiferromagnetic model (with J1=+1), where a plaquette valence-bond crystal phase intrudes between the two corresponding quasiclassical antiferromagnetic phases (with N\'eel and striped order) for J2c1<J2<J2c2, with ${J}_{2}^{{c}_{1}}\ensuremath{\approx}0.47$, we find no clear indications at all in the ferromagnetic model for an intermediate magnetically disordered phase between the corresponding phases exhibiting ferromagnetic and striped order. Instead the evidence for the ferromagnetic model (with ${J}_{1}=\ensuremath{-}1$) points to one of two scenarios: either there is a direct first-order transition between the two magnetically ordered phases, as mentioned above; or there exists an intervening phase between them in the very narrow range $0.10\ensuremath{\lesssim}{J}_{2}\ensuremath{\lesssim}0.12$, which is probably a remnant of the spiral phase that exists in the classical counterpart of the model over the larger range 101<J2<51.
The critical properties of the antiferromagnetic layered Ising model on a cubic lattice with regard to the nearest-neighbor and next-nearest-neighbor interactions are investigated by the Monte Carlo method using the replica algorithm. The investigations are carried out for the ratios of exchange nearest-neighbor and next-nearest-neighbor interactions r = J 2/J 1 in the range of 0 ≤ r ≤ 1.0. Using the finite-size scaling theory, the static critical indices of specific heat α, order parameter β, susceptibility γ, correlation radius ν, and Fisher index η are calculated. It is shown that the universality class of the critical behavior of this model is retained in the range of 0 ≤ r ≤ 0.4. It is established that the change in the next-nearest-neighbor interaction value in this model in the range of r > 0.8 leads to the same universality class as the three-dimensional fully frustrated Ising model on the cubic lattice.