This Thesis addresses the thermodynamic behaviour of two-dimensional mag nets. The objective is to evaluate the role played by external perturbations in these systems by use of analytical and computational techniques. To this end, extensive Monte Carlo simulations have been performed on Ising, XY and Heisenberg spin models in the presence of symmetry breaking crystal fields, external magnetic fields and long range dipolar interactions. The effects of four-fold symmetry are examined in detail, since this is common in nature. In the 2dXY model, such a crystal field acts as a marginal perturbation which drives the system to non-universal critical behaviour only upon reseating to exponentially large length scales. This has the implication that real, finite systems are unexpectedly robust to their presence. On the other hand, the four-state clock model is recovered in the limit of extremely strong fields, which exhibits Ising critical behaviour. The nature of this crossover from XY to Ising behaviour is studied in detail, using numerical and analytical methods. The picture that emerges from this analysis is that there are two principal categories of two-dimensional magnets: those belonging to the so-called Ising uni versality class and those belonging to the XY class. A detailed survey of the experimental literature confirms this classification. However, a considerable num ber of experimental systems also exhibit behaviour wrhich is intermediate between these two regimes. It is argued these materials are susceptible to the crossover mechanism induced by the presence of four-fold fields.
This Thesis addresses the thermodynamic behaviour of two-dimensional mag nets. The objective is to evaluate the role played by external perturbations in these systems by use of analytical and computational techniques. To this end, extensive Monte Carlo simulations have been performed on Ising, XY and Heisenberg spin models in the presence of symmetry breaking crystal fields, external magnetic fields and long range dipolar interactions. The effects of four-fold symmetry are examined in detail, since this is common in nature. In the 2dXY model, such a crystal field acts as a marginal perturbation which drives the system to non-universal critical behaviour only upon reseating to exponentially large length scales. This has the implication that real, finite systems are unexpectedly robust to their presence. On the other hand, the four-state clock model is recovered in the limit of extremely strong fields, which exhibits Ising critical behaviour. The nature of this crossover from XY to Ising behaviour is studied in detail, using numerical and analytical methods. The picture that emerges from this analysis is that there are two principal categories of two-dimensional magnets: those belonging to the so-called Ising uni versality class and those belonging to the XY class. A detailed survey of the experimental literature confirms this classification. However, a considerable num ber of experimental systems also exhibit behaviour wrhich is intermediate between these two regimes. It is argued these materials are susceptible to the crossover mechanism induced by the presence of four-fold fields.
We numerically investigate the critical properties of the two-dimensional XY model with four-fold and eight-fold crystal fields. Using extensive Monte Carlo simulations, we compute the specific heat, magnetization, orientational magnetization, and correlation length ratio to examine how these anisotropies influence the nature of phase transitions. The critical temperature and the critical exponent are systematically mapped across both compatible and competing field regimes, spanning from weak to strong field strengths. The numerical results reveal that the critical exponent exhibits a linear dependence on the inverse of the four-fold field strength in the strong field regime, while remaining finite and non-divergent in the weak field regime. Furthermore, the orientational magnetization effectively identifies and characterizes Ising-type phase transitions in the competing field regime.
Classical and quantum spin systems are widely used models in both experimental and theoretical condensed matter physics. In many materials, the electronic interactions can be difficult to model exactly. However, in some insulators (Mott insulators), the magnetic (spin) interactions can be captured well with spin-only models. Several models are studied in this thesis. First, I report the solution of a long-standing issue in a classical frustrated spin model (i.e., where the quantum effects are neglected and the complexity is due to competing interactions): the nature of the thermal phase transition to a stripe state in the two dimensional (2D) J1-J2 model. Here J1 and J2 are nearest- and next-nearest-neighbor couplings. Monte Carlo simulations with single-spin updates are used for the calculations, and an extended-ensemble method, a generalization of the Wang-Landau algorithm, is also developed and tested. I focus on the study of "weak universality" behavior (continuously varying critical exponents, with one of the exponents staying fixed), for which I show a correspondence with a known class of conformal field theories with charge c = 1. Next, moving to quantum spins, to shed light on magnetic systems studied experimentally and to investigate new types of quantum states of interest in developing theories of quantum magnetism, I study the S = 1/2 Heisenberg model on the 2D square lattice with added six-spin interactions (the so-called J-Q3 model) as well as a set of 3D quantum antiferromagnets on dimerized lattices. Here I use the stochastic series expansion quantum Monte Carlo method. In the study of the J-Q3 model, I report on a similar weak-universality behavior as in the classical J1-J2 model, but with a mapping to a different known class of c = 1 conformal field theories. The critical behavior of the system again shows continuously changing exponents, in a way which corresponds to a gradual weakening of Z4 symmetry-breaking to an emergent U(1) symmetry. In the study of dimerized antiferromagnets, I report on a universal behavior of the Néel temperature TN, which can be related to ground state parameters independently of the microscopic interaction details in several different models.
The two-dimensional (2D) XY model plays a crucial role in statistical and condensed-matter physics. With the introduction of long-range interactions, the system exhibits a richer set of physical phenomena and a crossover between nonclassical and short-range universality classes. In this work, we investigate the 2D XY model with algebraically decaying interactions $\ensuremath{\sim}1/{r}^{2+\ensuremath{\sigma}}$ and provide a comprehensive numerical analysis of its thermodynamic properties. We demonstrate that for $\ensuremath{\sigma}\ensuremath{\le}2$, the system undergoes a second-order phase transition into a ferromagnetic phase characterized by the emergence of long-range order. In the low-temperature phase, due to the presence of the Goldstone mode, the correlation function saturates to a nonzero constant in the form of a power law for $\ensuremath{\sigma}<2$, with decaying exponent $2\ensuremath{-}\ensuremath{\sigma}$, and in the form of the inverse logarithm of distance for $\ensuremath{\sigma}=2$. Moreover, the critical points and exponents are also determined for various $\ensuremath{\sigma}$. We provide compelling evidence that the crossover between nonclassical and short-range regimes occurs at $\ensuremath{\sigma}=2$. This work presents a detailed account of the simulation methodology, extensive numerical data, and new insights into the physics of long-range interacting systems.
We apply simulated tempering and magnetizing (STM) Monte Carlo simulations to the two-dimensional threestate Potts model in an external magnetic field in order to investigate the crossover scaling behaviour in the temperature-field plane at the Potts critical point and towards the Ising universality class for negative magnetic fields.Our data set has been generated by STM simulations of several square lattices with sizes up to 160×160 spins, supplemented by conventional canonical simulations of larger lattices at selected simulation points.We present careful scaling and finite-size scaling analyses of the crossover behaviour with respect to temperature, magnetic field and lattice size.
This thesis consists of six chapters. The first chapter gives an introduction to the field of low-dimensional magnetic and electronic systems and relevant numerical techniques. The recent developments in molecular magnets are highlighted. The numerical techniques are reviewed along with their advantages and disadvantages from the present perspective. Study of entanglement of a system can give a great insight into the system. At the last part of this chapter a general overview is given regarding entanglement, its measures and its significance in studying many-body systems.
Chapter 2 deals with the technique that has been developed by us for the full symmetry adaptation of non-relativistic Hamiltonians. It is advantageous both computationally and physically/chemically to exploit both spin and spatial symmetries of a system. It has been a long-standing problem to target a state which has definite total spin and also belongs to a definite irreducible representation of a point group, particularly for non-Abelian point groups. A very general technique is discussed in this chapter which is a hybrid method based on valence-bond basis and the basis of the z-component of the total spin. This technique is not only applicable to a system with arbitrary site spins and belonging to any point group symmetry, it is also quite easy to implement computationally. To demonstrate the power of the method, it is applied to the molecular magnetic system, Cu6Fe8, with cubic symmetry.
In chapter 3, the extension of the previous hybrid technique to electronic systems is discussed. The power of the method is illustrated by applying it to a model icosahedral half-filled electronic system. This model spans a huge Hilbert space (dimension 1,778,966) and is in the largest non-Abelian point group. All the eigenstates of the model are obtained using our technique.
Chapter 4 deals with the thermodynamic properties of an important class of single-chain magnets (SCMs). This class of SCMs has alternate isotropic spin-1/2 units and anisotropic high spin units with the anisotropy axes being non-collinear. Here anisotropy is assumed to be large and negative, as a result, anisotropic units behave like canted spins at low temperatures; but even then simple Ising-type model does not capture the essential physics of the system due to quantum mechanical nature of the isotropic units. A transfer matrix (TM) method is developed to study statistical behavior of this class of SCMs. For the first time, it is also discussed in detail that how weak inter-chain interactions can be treated by a TM method. The finite size effect is also discussed which becomes important for low temperature dynamics. This technique is applied to a real helical chain magnet, which has been studied experimentally.
In the fifth chapter a bipartite entanglement entropy of finite systems is studied using exact diagonalization techniques to examine how the entanglement changes in the presence of long-range interactions. The PariserParrPople model with long-range interactions is used for this…
We investigate two-dimensional spin models and begin with an introduction to critical phenomena with emphasis on classical systems with boundaries and conformal invariance. Then we introduce the antiferromagnetic quantum Heisenberg model with frustrating interactions. Conformal invariance of a statistical mechanical system at criticality has powerful implications in two dimensions. With the use of conformal field theory, we investigate finite-size and boundary effects for a class of N-critical models that describe the simplest type of multicritical behaviour. In Papers I and II, correlation functions for the order parameter and other operators of these multicritical Ising models are derived for restricted domains (semi-infinite plane, infinite strip, disc and rectangle) with free or fixed boundary conditions. These yield the corresponding universal surface exponents and allow for a detailed analysis of correlations lengths, structure factors and response functions. The interplay between duality and boundary conditions is also made explicit. In Paper III, we analyse structure factors at criticality and show how apparent power- law scaling at intermediate momenta - induced by finite size and boundaries - depends on the boundary conditions applied. The predictions are confirmed by using correlation functions calculated in Papers I and II. Two-dimensional Heisenberg antiferromagnets have attracted much attention because of their relation to high-Tc superconductors. The second part of the thesis (Papers IV and V) treats spin-1/2 antiferromagnets defined on square- and honeycomb lattices with frustrating interactions. By using a Schwinger-boson mean-field theory, we calculate low-temperature quantum corrections to thermodynamic parameters, such as spin-wave velocity and transverse susceptibility. Their dependence on frustration is explicated and used to estimate the stability of the Néel state via a mapping to the nonlinear .sigma. model that describes the low-energy limit of the antiferromagnet.