The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also determine the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.
The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also determine the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.
The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a Chebyshev iterative method that gives access to the thermodynamic properties and critical behavior of frustrated quantum spin models with good accuracy. The computational complexity scales linearly with the Hilbert space dimension and the number of Chebyshev iterations used to approximate the eigenstates. Using this approach, we calculate the spin correlations of the Kitaev-Heisenberg model, a paradigmatic model of honeycomb iridates that exhibits a rich phase diagram including a quantum spin liquid phase. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum (TPQ) states. All methods accurately predict a transition to a stripy (spin-liquid) phase for the critical value of the Kitaev coupling $ J_K \approx -1.3 J_H $ (JK≈−8.0JH) for honeycomb layers with ferromagnetic Heisenberg interactions (JH>0). Our findings suggest that a hybrid Chebyshev-TPQ approach could open the door to previously unattainable studies of quantum spin models in two dimensions.
We explore the phase diagram of the Kitaev-Heisenberg model with nearest neighbor interactions on the honeycomb lattice using the exact diagonalization of finite systems combined with the cluster mean field approximation, and supplemented by the insights from analytic approaches: the linear spin-wave and second-order perturbation theories. This study confirms that by varying the balance between the Heisenberg and Kitaev term, frustrated exchange interactions stabilize in this model either one of four phases with magnetic long range order: N\'eel phase, ferromagnetic phase, and two other phases with coexisting antiferromagnetic and ferromagnetic bonds, zigzag and stripy phase, or one of two distinct spin-liquid phases. Out of these latter disordered phases, the one with ferromagnetic Kitaev interactions has a substantially broader range of stability as the neighboring competing ordered phases, ferromagnetic and stripy, have very weak quantum fluctuations. Focusing on the quantum spin-liquid phases, we study spatial spin correlations and dynamic spin structure factor of the model by the exact diagonalization technique, and discuss the evolution of gapped low-energy spin response across the quantum phase transitions between the disordered spin liquid and phases with long range magnetic order.
We study the spin- S Kitaev-Heisenberg model on the honeycomb lattice for S = 1 / 2 , 1, and 3 / 2 , by using the coupled cluster method (CCM) of microscopic quantum many-body theory. This system is one of the earliest extensions of the Kitaev model and is believed to contain two extended spin liquid phases for any value of the spin quantum number S . We show that the CCM delivers accurate estimates for the phase boundaries of these spin liquid phases, as well as other transition points in the phase diagram. Moreover, we find evidence of two unexpected narrow phases for S = 1 / 2 , one sandwiched between the zigzag and ferromagnetic phases and the other between the Néel and the stripy phases. The results establish the CCM as a versatile numerical technique that can capture the strong quantum-mechanical fluctuations that are inherently present in generalized Kitaev models with competing bond-dependent anisotropies. Published by the American Physical Society 2024
When sizable quantum fluctuations and strong frustration mechanisms act in concert to repel the formation of conventional long-range order in quantum magnets, they can make way for massively entangled spin liquid phases which may imbue the material with extraordinary properties. \nThe search for such curious phases of matter has proceeded for several decades, gaining extra momentum some fifteen years ago when Kitaev proposed an analytically solvable model for a quantum spin liquid with anyonic excitations on the basis of realistic microscopic spin exchange terms [Kitaev, Annals of Physics 321, 2 (2006)]. Attempts to identify different models or materials which harbor quantum spin liquid ground states have kept researchers -- experimentalists and theorists alike -- in suspense ever since. However, the simulation of quantum many-body systems poses a serious challenge even to modern numerical techniques, particularly in the case of frustrated quantum magnetism in three spatial dimensions. Such models evade tractability by many established approaches, leaving a methodological void. \n \nIn this thesis, we report on recent progress in cutting-edge implementations of the pseudo-fermion functional renormalization group (pf-FRG), which has originally been proposed by Reuther and Wölfle in the context of two-dimensional frustrated quantum magnetism with highly symmetric spin interactions [Reuther and Wölfle, Phys. Rev. B 81, 144410 (2010)]. Reflecting the growing interest in models with SU(2) symmetry-breaking spin exchange terms that has followed the unearthing of Kitaev's honeycomb model, we present a generalized implementation of the pf-FRG which is suited to numerically simulate arbitrary microscopic models with diagonal or off-diagonal two-spin interactions, even in three-dimensional frustrated quantum magnets. We provide insight into the inner workings of the method which has emerged over the course of the last couple of years, arguing that the pf-FRG formalism simultaneously combines aspects of a large-S expansion as well as a large-N expansion on equal footing, thus being able to resolve the subtle interplay between magnetic ordering tendencies and disruptive quantum fluctuations. \n \nMoreover, on a case by case basis we explore the stability of quantum spin liquids in paradigmatic models of frustrated quantum magnetism and elucidate the joint action of geometric frustration, exchange frustration, and quantum fluctuations to inhibit the formation of magnetic long-range order. Examples include: (i) a Heisenberg spin model on the three-dimensional diamond lattice where geometric frustration arises from antiferromagnetic next-nearest neighbor interactions. The additional competition with nearest neighbor interactions leads to an unusually large ground state degeneracy already on classical level. The quantum-to-classical transition is studied by systematically varying the spin length and the different roles of quantum fluctuations and thermal fluctuations are discussed. The theory is applied to interpret experiments on the spin-liquid candidate NiRh2O4; (ii) a Heisenberg antiferromagnet on the face centered cubic lattice which is augmented by competing bond-directional interactions, evolving around the concurrent manifestation of geometric frustration and exchange frustration. A situation is identified where both mechanisms collude to give rise to an unusually large degree of frustration over a wide parameter regime. We discuss related experimental findings on the highly frustrated iridate compound Ba2CeIrO6; (iii) a Heisenberg antiferromagnet on the kagome lattice with additional Dzyaloshinskii-Moriya interactions. The robustness of the unperturbed kagome antiferromagnet's spin liquid ground state against low-symmetry Dzyaloshinskii-Moriya interactions is investigated. Implications for the spin-liquid candidate herbertsmithite are discussed.
Quantum spin liquids have fascinated condensed matter physicists for decades because of their unusual properties such as spin fractionalization and long-range entanglement. Unlike conventional symmetry breaking, the topological order underlying quantum spin liquids is hard to detect experimentally. Even theoretical models are scarce for which the ground state is established to be a quantum spin liquid. The Kitaev honeycomb model and its generalizations to other tricoordinated lattices are chief counterexamples—they are exactly solvable, harbor a variety of quantum spin liquid phases, and are also relevant for certain transition metal compounds including the polymorphs of (Na,Li) 2 IrO 3 iridates and RuCl 3 . In this review, we give an overview of the rich physics of the Kitaev model, including two-dimensional and three-dimensional fractionalization as well as dynamic correlations and behavior at finite temperatures. We discuss the different materials and argue how the Kitaev model physics can be relevant even though most materials show magnetic ordering at low temperatures.
In spin lattices, frustration happens when there exists a competition between different terms of the Hamiltonian, which cannot be simultaneously minimized in all local physical bases. Frustration can destabilize the bipartite Neel order, which is the conventional groundstate of antiferromagnetic Heisenberg-type models in two dimensions. Hence, the focus of two-dimensional quantum magnetism studies has been directed toward elucidating the zero-temperature properties of Heisenberg-type models on the Archimedean lattices that exhibit geometrical frustration. This type of frustration is of great interest since it can lead to exotic forms of the quantum matter, such as topological spin-liquid (SL) and many-sublattice long-range-ordered phases. The spin-1/2 triangular Heisenberg model (THM) is a prototypical model with geometrical frustration, which has the highest coordination number of all Archimedean lattices. However, there exist two major, distinct difficulties for numerical methods to efficiently determine the groundstate properties of the THM: the immense dimension of the Hilbert space and the geometrical frustration phenomenon. In this thesis, to deal with such difficulties, we employ the state-of-the- art non-Abelian matrix product states (MPS) and density matrix renormalization group (DMRG) methods. We exploit the symmetries of the Hamiltonian to reduce the working dimension of the Hilbert space and, to lessen the effects of the geometrical frustration, we depend on the local entanglement (area-law) nature of the MPS as it scales with the size of a lattice subspace with reduced spatial dimensions. In such a way, we thoroughly examine the phase diagram of the THM with nearest and next-nearest neighbor (NN and NNN) exchange couplings on finite- and infinite-length cylinders of widths up to 12 sites. In addition, we develop new numerical tools to analyze topological and symmetry-broken phases in the context of the SU(2)-symmetric translation-invariant MPS algorithm. We establish that on infinite cylinders, the anyonic sectors of a topological order can be classified through the fractionalization of global symmetries and degeneracy patterns of the entanglement spectrum (ES). On the other hand, we detect symmetry-breaking phase transitions by a combination of the correlation lengths and second and fourth cumulants of the magnetic order parameters, even though symmetry implies that the order parameter itself is strictly zero. Furthermore, the appearance of Nambu-Goldstone modes in the excitation spectrum can be detected using “tower of states” (TOS) levels in the momentum-resolved ES. By applying the new tools to the THM, we discover a variety of exotic groundstates such as a Z2-gauge toric-code-type topological order (with vison and spinon excitations), a NNN Majumdar-Gosh, and a long-range 120◦-ordered state.