Numerical Diagonalization Method Research Articles

Ground state with nonzero spontaneous magnetization of the two-dimensional spin-1/2 Heisenberg antiferromagnet with frustration

The S = 1/2 Heisenberg antiferromagnet on the two-dimensional pyramid lattice is studied by the numerical-diagonalization method. This lattice is obtained by the combination of the Lieb lattice and the square lattice. It is known that when interaction on the square lattice is increased from the ferrimagnetic limit of strong interaction on the Lieb lattice, this system shows gradual decrease and disappearance of spontaneous magnetization in the ground state. The present study treats the region near the case of the square-lattice antiferromagnet accompanied by isolated spins by numerical-diagonalization calculations of finite-size clusters with the maximum size of 39 sites. Our numerical results suggest the existence of a new phase with small but nonzero spontaneous magnetization between two zero-spontaneous-magnetization phases.

Numerical-Diagonalization Study of Magnetization Process of Frustrated Spin-1/2 Heisenberg Antiferromagnets in Two Dimensions: —Triangular- and Kagome-Lattice Antiferromagnets—

The S = 1/2 triangular- and kagome-lattice Heisenberg antiferromagnets are investigated under a magnetic field using the numerical-diagonalization method. A procedure is proposed to extract data po...

Anomalous bulk behavior in the free parafermion Z(N) spin chain.

We demonstrate using direct numerical diagonalization and extrapolation methods that boundary conditions have a profound effect on the bulk properties of a simple Z(N) model for N≥3 for which the model Hamiltonian is non-Hermitian. For N=2 the model reduces to the well-known quantum Ising model in a transverse field. For open boundary conditions, the Z(N) model is known to be solved exactly in terms of free parafermions. Once the ends of the open chain are connected by considering the model on a ring, the bulk properties, including the ground-state energy per site, are seen to differ dramatically with increasing N. Other properties, such as the leading finite-size corrections to the ground-state energy, the mass gap exponent, and the specific-heat exponent, are also seen to be dependent on the boundary conditions. We speculate that this anomalous bulk behavior is a topological effect.

Effective model with strong Kitaev interactions for α−RuCl3

We use an exact numerical diagonalization method to calculate the dynamical spin structure factors (DSFs) of three ab-initio models and one ab-initio-guided model for a honeycomb-lattice magnet $\alpha$-RuCl$_3$. We also use thermal pure quantum states to calculate the temperature dependence of the heat capacity, the nearest-neighbor (NN) spin-spin correlation function, and the static spin structure factor. From the results obtained from these four effective models, we find that, even when the magnetic order is stabilized at low temperature, the intensity at the $\Gamma$ point in the DSFs increases with increasing NN spin correlation. In addition, we find that the four models fail to explain heat-capacity measurements whereas two of the four models succeed in explaining inelastic-neutron-scattering (INS) experiments. In the four models, when temperature decreases, the heat capacity shows a prominent peak at a high temperature where the NN spin-spin correlation function increases. However, the peak temperature in heat capacity is too low in comparison with that observed experimentally. To address these discrepancies, we propose an effective model that includes strong ferromagnetic Kitaev coupling, and we show that this model quantitatively reproduces both INS experiments and heat-capacity measurements. To further examine the adequacy of the proposed model, we calculate the field dependence of the polarized terahertz spectra, which reproduces the experimental results: the spin-gapped excitation survives up to an onset field where the magnetic order disappears and the response in the high-field region is almost linear. Based on these numerical results, we argue that the low-energy magnetic excitation in $\alpha$-RuCl$_3$ is mainly characterized by interactions such as off-diagonal interactions and weak Heisenberg interactions between NN pairs, rather than by the strong Kitaev interactions.

Spin-1/2 Triangular-Lattice Heisenberg Antiferromagnet with \(\sqrt{3} \times \sqrt{3} \)-Type Distortion — Behavior around the Boundaries of the Intermediate Phase

The S = 1/2 triangular-lattice Heisenberg antiferromagnet with distortion is investigated by the numerical-diagonalization method. The examined distortion type is \(\sqrt{3} \times \sqrt{3} \). We study the case when the distortion connects the undistorted triangular lattice and the dice lattice. For the intermediate phase reported previously in this system, we obtain results of the boundaries of the intermediate phase for a larger system than those in the previous report and examine the system size dependence of the boundaries in detail. We also report the specific heat of this system, which shows a marked peak structure related to the appearance of the intermediate state.

Spontaneous Magnetization of the Spin-1/2 Heisenberg Antiferromagnet on the Triangular Lattice with a Distortion

The spin-1/2 triangular-lattice Heisenberg antiferromagnet with a -type distortion is studied by the numerical-diagonalization method. We examine this model between the two cases, one is the undistorted triangular lattice and the other is the model on the honeycomb lattice with isolated spins. When the distortion is controlled, we find a nontrivial region where the ground states shows spontaneous magnetization; the magnitude increases gradually as the distortion is larger and is smaller than one third of the saturated magnetization.

Dynamical spin structure factors of α-RuCl3

Honeycomb-lattice magnet α-RuCl3 is considered to be a potential candidate of realizing Kitaev spin liquid, although this material undergoes a phase transition to the zigzag magnetically ordered state at TN ∼ 7 K. Quite recently, inelastic neutron-scattering experiments using single crystal α-RuCl3 have unveiled characteristic dynamical properties. We calculate dynamical spin structure factors of three ab-initio models for α-RuCl3 with an exact numerical diagonalization method. We also calculate temperature dependences of the specific heat by employing thermal pure quantum states. We compare our numerical results with the experiments and discuss characteristics obtained by using three ab-initio models.

Magnetization Process of the Spin-1/2 Triangular-Lattice Heisenberg Antiferromagnet with Next-Nearest-Neighbor Interactions — Plateau or Nonplateau —

An $S=1/2$ triangular-lattice Heisenberg antiferromagnet with next-nearest-neighbor interactions is investigated under a magnetic field by the numerical-diagonalization method. It is known that, in both cases of weak and strong next-nearest-neighbor interactions, this system reveals a magnetization plateau at one-third of the saturated magnetization. We examine the stability of this magnetization plateau when the amplitude of next-nearest-neighbor interactions is varied. We find that a nonplateau region appears between the plateau phases in the cases of weak and strong next-nearest-neighbor interactions.

Phase Transitions in Spin-1/2 Falicov–Kimball Model on a Two-dimensional Triangular Lattice

Phase transitions from low-temperature (ordered) phases to high-temperature (disordered/homogeneous) phases for different fillings are studied on a triangular lattice using the spin-dependent Falicov–Kimball model. Numerical diagonalization and Monte Carlo simulation methods are used to study thermodynamic properties of the system. It has been observed that low-temperature ordered phases persist up to a finite temperature and after reaching a critical temperature ( $$T_c$$ ), homogeneous phases are observed for all parameter space. We have also calculated the temperature dependence of specific heat and observed a sharp jump at $$T_c$$ indicating the phase transition, and this $$T_c$$ increases with increase in on-site Coulomb correlation U and electron fillings.

Excitonic complexes in strain-free and highly symmetric GaAs quantum dots fabricated by filling of self-assembled nanoholes

We perform a theoretical study of the optical transitions for different excitonic complexes in highly symmetric strain-free GaAs quantum dots (QDs) fabricated by epitaxially filling nanoholes (NHs) in an AlGaAs surface. NHs are formed by local droplet etching. As a first step, we propose a QD shape modeling consistent with atomic force microscopy (AFM) profiles and an experimental growth procedure. We investigate the QD height dependence of s- and p- shell exciton recombination energies in the framework of the effective mass approximation with an exact numerical diagonalization method. A comparison between theoretical results and available spectroscopic data is carried out. Systematic evolution of the binding energies of neutral (X), charged excitons (X–, X+) and the biexciton (XX), with QD height, is interpreted in terms of a balance between the Coulomb interactions and charge carrier correlation effects. Our calculations demonstrate the important role of the correlation energies in elucidating the bound character of all few-particle states especially the biexciton.

Anisotropy-driven transition from the Moore-Read state to quantum Hall stripes

We investigate the nature of the quantum Hall liquid in a half-filled second Landau level ($n=1$) as a function of band mass anisotropy using numerical exact diagonalization (ED) and density matrix renormalization group (DMRG) methods. We find increasing the mass anisotropy induces a quantum phase transition from the Moore-Read state to a charge density wave state. By analyzing the energy spectrum, guiding center structure factors and by adding weak pinning potentials, we show that this charge density wave is a uni-directional quantum Hall stripe, which has a periodicity of a few magnetic lengths and survives in the thermodynamic limit. We find smooth profiles for the guiding center occupation function that reveal the strong coupling nature of the array of chiral Luttinger liquids residing at the stripe edges.

Ferrimagnetism in the Spin-1/2 Heisenberg Antiferromagnet on a Distorted Triangular Lattice

The ground state of the spin-$1/2$ Heisenberg antiferromagnet on a distorted triangular lattice is studied using a numerical-diagonalization method. The network of interactions is the $\sqrt{3}\times\sqrt{3}$ type; the interactions are continuously controlled between the undistorted triangular lattice and the dice lattice. We find new states between the nonmagnetic 120-degree-structured state of the undistorted triangular case and the up-up-down state of the dice case. The intermediate states show spontaneous magnetizations that are smaller than one third of the saturated magntization corresponding to the up-up-down state.

Numerical exact diagonalization of singularity in the ground state of two-dimensional hydrogen atom

With the development of computing technology, numerical exact diagonalization method plays a vital role in modern computational condensed matter physics, especially in the research area of strongly correlated electron systems: it becomes a benchmark for other numerical computational techniques, such as quantum Monte Carlo, numerical renormalization group, density matrix renormalization group, and dynamic mean field theory. In this paper, we first numerically exactly diagonalize the three-dimensional hydrogen atom with the combination of finite-difference method, and find that the numerical wave function of ground state is in good agreement with the analytical calculations. We then turn to discuss the space dimension confinement hydrogen system, two-dimensional hydrogen atom, and notice that the numerical wave function is no longer in agreement with the analytical calculation, where the ground state wave function has a numerical singularity as radius approaches to zero. Compared with the case of the three-dimensional hydrogen atom, this issue mainly comes from the nature of space dimension confinement. To resolve such an issue of numerical singularity in two-dimensional hydrogen atom, we need to construct a new discrete and normalized Bessel function as a basis to study the ground state behavior of dimension confinement system based on the framework of Lanczos-type numerical exact diagonalization. The constructed normalized Bessel basis is orthogonal and discrete, and thus becomes suitable for practical calculation. Besides, these prominent properties of such a Bessel basis greatly reduce the complexity and difficulty in practical calculation, and thus makes computing work efficient. In addition, Lanczos-type numerical exact diagonalization method can extremely speed up the process of solving the eigenvalue equation. As a result, such a high efficient calculation of our method demonstrates the consistence between numerical and analytical ground state energy value, and the corresponding wave function with enough truncated basis number. Since this kind of numerical singularity occurs in many space dimension confinement systems, our finding for constructing a new discrete Bessel basis function may be helpful in studying the quantum systems with numerical singularity behaviors in wavefunctions in future. On the other hand, it should be pointed out that the Bessel basis is incorporated into the linear augment plane wave method in the density functional theory to study the electronic band structure of the condensed material and obtain high accurate results, especially in the theoretical prediction of topological insulators and in experimental realization as well.

Orbital magnetic field driven metal–insulator transition in spinless extended Falicov–Kimball model on a triangular lattice

Ground state properties of spinless, extended Falicov-Kimball model (FKM) on a finite size triangular lattice with orbital magnetic field normal to the lattice are studied using numerical diagonalization and Monte-Carlo simulation methods. We show that the ground state configurations of localized electrons strongly depend on the magnetic field. Magnetic field induces a metal to insulator transition accompanied by segregated phase to an ordered regular phase except at density $n_f = 1/2$ of localized electrons. It is proposed that magnetic field can be used as a new tool to produce segregated phase which was otherwise accessible only either with correlated hopping or with large on-site interactions.

Clues and criteria for designing a Kitaev spin liquid revealed by thermal and spin excitations of the honeycomb iridateNa2IrO3

Contrary to the original expectation, Na$_2$IrO$_3$ is not a Kitaev's quantum spin liquid (QSL) but shows a zig-zag-type antiferromagnetic order in experiments. Here we propose experimental clues and criteria to measure how a material in hand is close to the Kitaev's QSL state. For this purpose, we systematically study thermal and spin excitations of a generalized Kitaev-Heisenberg model studied by Chaloupka $et$ $al$. in Phys. Rev. Lett. 110, 097204 (2013) and an effective ab initio Hamiltonian for Na$_2$IrO$_3$ proposed by Yamaji $et$ $al$. in Phys. Rev. Lett. 113, 107201 (2014), by employing a numerical diagonalization method. We reveal that closeness to the Kitaev's QSL is characterized by the following properties, besides trivial criteria such as reduction of magnetic ordered moments and Neel temperatures: (1) Two peaks in the temperature dependence of specific heat at $T_{\ell}$ and $T_h$ caused by the fractionalization of spin to two types of Majorana fermions. (2) In between the double peak, prominent plateau or shoulder pinned at $(R/2)\ln 2$ in the temperature dependence of entropy, where $R$ is the gas constant. (3) Failure of the linear spin wave approximation at the low-lying excitations of dynamical structure factors. (4) Small ratio $T_{\ell}/T_h$ close to or less than 0.03. According to the proposed criteria, Na$_2$IrO$_3$ is categorized to a compound close to the Kitaev's QSL, and is proven to be a promising candidate for the realization of the QSL if the relevant material parameters can further be tuned by making thin film of Na$_2$IrO$_3$ on various substrates or applying axial pressure perpendicular to the honeycomb networks of iridium ions. Applications of these characterization to (Na$_{1-x}$Li$_x$)$_2$IrO$_3$ and other related materials are also discussed.

Effect of electron–electron interaction on the magnetic moment and susceptibility of a parabolic GaAs quantum dot

The problem of a parabolically confined two-dimensional semiconductor GaAs quantum dot with two interacting electrons in the presence of an external magnetic field and the spin-Zeeman interaction is studied using a method of numerical diagonalization. The energy spectrum is calculated as a function of the magnetic field. The magnetic moment (M) and the magnetic susceptibility (χ) show zero temperature diamagnetic peaks due to the exchange induced singlet–triplet transitions. The position and the number of these peaks depend both on the confinement strength of the quantum dot and the strength of the electron–electron interaction (β).

Universal scaled Higgs-mass gap for the bilayer Heisenberg model in the ordered phase

The spectral properties for the bilayer quantum Heisenberg model were investigated with the numerical diagonalization method. In the ordered phase, there appears the massive Higgs excitation embedded in the continuum of the Goldstone excitations. Recently, it was claimed that the properly scaled Higgs mass is a universal constant in proximity to the critical point. Diagonalizing the finite-size cluster with $N \le 36$ spins, we calculated the dynamical scalar susceptibility $\chi_s"(\omega)$, which is rather insensitive to the Goldstone mode. A finite-size-scaling analysis of $\chi_s "(\omega)$ is made, and the universal (properly scaled) Higgs mass is estimated.

Frustration Induced Noncollinear Magnetic Order Phase in One-Dimensional Heisenberg Chain with Alternating Antiferromagnetic and Ferromagnetic Next Nearest Neighbor Interactions

By using the coupled cluster method, the numerical exact diagonalization method, and the numerical density matrix renormalization group method, we investigated the properties of the one-dimensional Heisenberg chain with alternating antiferromagnetic and ferromagnetic next nearest neighbor interactions. In the classical limit, the ground state is in the collinear Neel state if a<1/2, while for a>1/2, there is an noncollinear canted state. For the quantum case, we found that, although the classical Neel state is absent, the canted state exists if the frustration parameter a exceeds a critical point ac1. The precise critical point ac1 can be determined by using the coupled cluster method and the numerical exact diagonalization method separately. The results of the coupled cluster method and the exact diagonalization method both disclose that the type of phase transition occurring at ac1 changes from a classical second-order transition to a quantum first-order transition due to quantum fluctuation. Although there is another critical point ac2 in a finite system at which the ground state evolves from the canted state to the collinear Neel plus ferromagnetic state, that state is absent because ac2 tends to infinity in the thermodynamic limit.

Magnetization Jump in the Magnetization Process of the Spin-1/2 Heisenberg Antiferromagnet on a Distorted Square-Kagome Lattice

We study the magnetization process of the spin-$1/2$ Heisenberg antiferromagnet on a distorted square-kagome lattice by the numerical-diagonalization method. The magnetization jump at one-third of the height of the saturation is examined in detail; we find that the jump becomes larger when a small distortion is switched on and that it is accompanied by an abrupt change in lines along microscopic spin directions. Our finite-size results successfully confirm that the magnetization jump in a spin-isotropic system is a macroscopic jump that survives in the thermodynamic limit and that the changes in spin directions are common to a spin-flop phenomenon observed in spin-anisotropic systems.

Coupled Cluster Treatment of the Alternating Bond Diamond Chain

By the analytical coupled cluster method (CCM), we study both the ground state and lowest-lying excited-state properties of the alternating bond diamond chain. The numerical exact diagonalization (ED) method is also applied to the chain to verify the accuracy of CCM results. The ED results show that the ground-state phase diagram contains two exact spin cluster solid ground states, namely, the tetramer-dimer (TD) state and dimer state, and the ferrimagnetic long-range-ordered state. We prove that the two exact spin cluster solid ground states can both be formed by CCM. Moreover, the exact spin gap in the TD state can be obtained by CCM. In the ferrimagnetic region, we find that the CCM results for some physical quantities, such as the ground-state energy, the sublattice magnetizations, and the antiferromagnetic gap, are comparable to the results obtained by numerical methods. The critical line dividing the TD state from the ferrimagnetic state is also given by CCM and is in perfect agreement with that determined by the ED method.