Strong-coupling Perturbation Theory Research Articles

Attraction Versus Repulsion Between Doublons or Holons in Mott-Hubbard Systems

For the Mott insulator state of the Fermi-Hubbard model in the strong-coupling limit, we study the interaction between quasi-particles in the form of doublons and holons. Comparing different methods – the hierarchy of correlations, strong-coupling perturbation theory, and exact analytic solutions for the Hubbard tetramer – we find an effective interaction between doublons and/or holons to linear order in the hopping strength which can display attractive as well as repulsive contributions, depending on the involved momenta. Finally, we speculate about the implications of our findings for high-temperature superconductivity.

Non-Kitaev versus Kitaev honeycomb cobaltates

Recently, honeycomb cobaltates with $3{d}^{7}$ were proposed to display Kitaev physics despite weak spin-orbit coupling. However, other theoretical and experimental works found leading XXZ Heisenberg and negligible Kitaev interactions in ${\mathrm{BaCo}}_{2}{({\mathrm{AsO}}_{4})}_{2}$ (BCAO), which calls for further study to clarify the origin of the discrepancies. Here we derive the analytical expressions of the spin model using strong-coupling perturbation theory. With tight-binding parameters obtained with ab initio calculations for idealized honeycomb BCAO, we find that the largest intraorbital ${t}_{2g}\ensuremath{-}{t}_{2g}$ exchange path, which was assumed to be small in the earlier theory proposal, leads to a ferromagnetic (FM) Heisenberg interaction. This becomes the dominant interaction, as other ${t}_{2g}\ensuremath{-}{e}_{g}$ and ${e}_{g}\ensuremath{-}{e}_{g}$ contributions almost cancel each other. Exactly the same assumed-to-be-small channel also generates an antiferromagnetic Kitaev interaction, which then cancels the FM Kitaev interaction from ${t}_{2g}\ensuremath{-}{e}_{g}$ paths, resulting in a small Kitaev interaction. Under the trigonal distortion, the preeminent isotropic Heisenberg becomes an anisotropic XXZ model, as expected, which is the case in BCAO. However, when ${t}_{2g}\ensuremath{-}{e}_{g}$ and intraorbital ${t}_{2g}\ensuremath{-}{t}_{2g}$ hoppings are similar in size such as in ${\mathrm{Na}}_{3}{\mathrm{Co}}_{2}{\mathrm{SbO}}_{6}$, the Kitaev interaction may become comparable to the Heisenberg interaction. A way to achieve the Kitaev cobaltates is also discussed.

Theoretical analysis of single-ion anisotropy in d3 Mott insulators

An effective spin model for Mott insulators is determined by the symmetries involved among magnetic sites, electron fillings, and their interactions. Such a spin Hamiltonian offers insight to mechanisms of magnetic orders and magnetic anisotropy beyond the Heisenberg model. For a spin moment S bigger than 1/2, single-ion anisotropy is in principle allowed. However, for $d^3$ Mott insulators with large cubic crystal field splitting, the single-ion anisotropy is absent within the LS coupling, despite S = 3/2 local moment. On the other hand, preferred magnetic moment directions in $d^3$ materials have been reported, which calls for a further theoretical investigation. Here we derive the single-ion anisotropy interaction using the strong-coupling perturbation theory. The cubic crystal field splitting including $e_g$ orbitals, trigonal distortions, Hund's coupling, and spin-orbit coupling beyond the LS scheme are taken into account. For compressed distortion, the spin-orbit coupling at magnetic sites can favor either the easy-axis or the easy-plane while that of anions leads to easy-axis anisotropy. We apply the theory on $\rm{CrX}_3$ with X = Cl and I, and show the dependence of the single-ion anisotropy on the strength of the spin-orbit couplings of both magnetic and anion sites. Significance of the single-ion anisotropy in ideal two-dimensional magnets is also discussed.

Magnetic anisotropy in spin-3/2 with heavy ligand in honeycomb Mott insulators: Application to CrI3

Ferromagnetism in the two-dimensional CrI$_3$ has generated a lot of excitement, and it was recently proposed that the spin-orbit coupling (SOC) in Iodine may generate bond-dependent spin interactions leading to magnetic anisotropy. Here we derive a microscopic spin model of S=3/2 on transition metals surrounded by heavy ligands in honeycomb Mott insulators using a strong-coupling perturbation theory. For ideal octahedra we find Heisenberg and Kitaev interactions, which favor the magnetic moment along the cubic axis via quantum fluctuations. When a slight trigonal distortion of the octahedra is present together with the SOC, three additional interactions arise, comprised of the off-diagonal symmetric $\Gamma$ and $\Gamma^\prime$, and single-ion anisotropy. The resulting magnetic anisotropy pins the moment perpendicular to the honeycomb plane as observed in a single-layer of CrI$_3$, suggesting the significance of SOC and trigonal distortion in understanding magnetism of two dimensional Mott insulators. Comparison to the spin-orbit coupled $J_{\rm eff}$= 1/2 and S=1 models is also presented.

Improved strong-coupling perturbation theory of the symmetric Anderson impurity model

In a previous work [N. H. Tong, Phys. Rev. B 92 (2015) 165126], an equation-of-motion-based series expansion formalism was used to do the second-order strong-coupling expansion for the single-particle Green function of the Anderson impurity model (AIM). In this paper, we improve this theory in two aspects. We first use a more accurate scheme to self-consistently calculate the averages that appear in [Formula: see text]. In the resummation process, we use updated coefficients for the continued fraction (CF), guided by the formally exact CF from the Mori–Zwanzig theory. These changes lead to more accurate impurity spin responses to the magnetic bias of the bath. Combined with the dynamical mean-field theory, our theory gives improved description for the antiferromagnetism of Hubbard model at half-filling.

Deriving models for the Kitaev spin-liquid candidate material α−RuCl3 from first principles

We use the constrained random phase approximation (cRPA) to derive from first principles the Ru-$t_{2g}$ Wannier function based model for the Kitaev spin-liquid candidate material $\alpha$-RuCl$_3$. We find the non-local Coulomb repulsion to be sizable compared to the local one. In addition we obtain the contribution to the Hamiltonian from the spin-orbit coupling and find it to also contain non-negligible non-local terms. We invoke strong coupling perturbation theory to investigate the influence of these non-local elements of the Coulomb repulsion and the spin-orbit coupling on the magnetic interactions. We find that the non-local Coulomb repulsions cause a strong enhancement of the magnetic interactions, which deviate from experimental fits reported in the literature. Our results contribute to the understanding and design of quantum spin liquid materials via first principles calculations.

Staggered ordered phases in the three-orbital Hubbard model

We study ordered phases with broken translational symmetry in the half-filled three-orbital Hubbard model with antiferromagnetic Hund coupling by means of dynamical mean-field theory (DMFT) and continuous-time quantum Monte Carlo simulations. The stability regions of the antiferro-orbital (AFO), antiferro-magnetic (AFM), and charge density wave (CDW) states are determined by measuring the corresponding order parameters. We introduce two symmetrically distinct AFO order parameters and show that these are the primary order parameters in the phase diagram. The CDW and AFM states appear simultaneously with these two types of AFO orders in the weak and strong coupling region, respectively. The DMFT phase diagram is consistent with the results obtained by the Hartree approximation and strong-coupling perturbation theory. In the weak coupling regime, a nontrivial exponent $\beta=3/2$ is found for the CDW order parameter, which is related to the coupling between the CDW and AFO orders in the Landau theory characteristic for the three-orbital model. We also demonstrate the existence of a metallic AFO state without any charge disproportions and magnetic orders, which appears only at finite temperatures.

Phase transitions in the binary-alloy Hubbard model: Insights from strong-coupling perturbation theory

In the binary-alloy with composition A$_x$B$_{1-x}$ of two atoms with ionic energy scales $\pm\Delta$, an apparent Ander- son insulator (AI) is obtained as a result of randomness in the position of atoms. Using our recently developed technique that combines the local self-energy from strong-coupling perturbation theory with the transfer matrix method, we are able to address the problem of adding a Hubbard $U$ to the binary alloy problem for millions of lattice sites on the honeycomb lattice. By adding the Hubbard interaction $U$, the resulting AI phase will become metallic which in our formulation can be clearly attributed to the screening of disorder by Hubbard $U$. Upon further increase in $U$, again the AI phase emerges which can be understood in terms of the suppressed charge fluctuations due to residual Hubbard interaction of which the randomness takes advantage and localizes the quasi-particles of the metallic phase. The ultimate destiny of the system at very large $U$ is to become a Mott insulator (MI). We construct the phase diagram of this model in the plane of ($U,\Delta$) for various compositions $x$.

Strong-coupling perturbative study of the disordered Hubbard model on the honeycomb lattice

We study the Anderson disordered Hubbard model on the honeycomb lattice. The Hubbard term is han- dled with strong-coupling perturbation theory which encodes the Mott transition physics into a rich dynamical structure of a local self-energy. The local nature of self-energy allows us to combine it with kernel polynomial method and transfer matrix methods. The locality of self-energy combined with the analytic nature of the strong- coupling perturbation theory enables us to study lattices with millions of sites. The transfer matrix method in the ribbon geometry is essentially free from finite size errors and allows us to perform a careful finite size scaling of the width of the ribbon. This finite size scaling enables us to rule out the possibility of metallic phase in between the Mott and Anderson insulating phases. We therefore find a direct transition between Anderson and Mott insulators when the disorder strength W is comparable to the Hubbard interaction U . For a fixed disorder W , we obtain an interaction dependent nonmonotonic behavior of the localization length which reflects interac- tion induced enhancement of the localization length for weak and intermediate interaction strengths. Eventually at strong interactions U, the Mott localization takes over and the localization length becomes comparable to the lattice scale. This is reminiscent of the holographic determination of the Mott state where the system at IR recognizes its UV lattice scale.

Three body interaction effects on the phase diagram of spinor bosons

We include a three body density interaction in the Bose Hubbard model and study its effects on the phase diagram for spinor (S = 1) bosons on an optical lattice via a mean field theory. The Mott insulating (MI) phases are noted to stabilize, in the sense that the MI phases extend to larger values of the system parameters alongwith widening of the particle-hole excitation spectrum as the three body interaction term is included for both the polar (spin dependent interaction being positive) and the ferromagnetic (spin dependent interaction being negative) cases. Another remarkable feature emerges as the phase diagram corresponding to the ferromagnetic case becomes distinct from that of its spinless variant, which in the absence of the three body term is indistinguishable from that of the scalar particles. A strong coupling perturbation theory is employed to provide analytical support to the above results.

Order by virtual crystal field fluctuations in pyrochlore XY antiferromagnets

Conclusive evidence of order by disorder is scarce in real materials. Perhaps one of the strongest cases presented has been for the pyrochlore XY antiferromagnet Er2Ti2O7, with the ground state selection proceeding by order by disorder induced through the effects of quantum fluctuations. This identification assumes the smallness of the effect of virtual crystal field fluctuations that could provide an alternative route to picking the ground state. Here we show that this order by virtual crystal field fluctuations is not only significant, but competitive with the effects of quantum fluctuations. Further, we argue that higher-multipolar interactions that are generically present in rare-earth magnets can dramatically enhance this effect. From a simplified bilinear-biquadratic model of these multipolar interactions, we show how the virtual crystal field fluctuations manifest in Er2Ti2O7 using a combination of strong coupling perturbation theory and the random phase approximation. We find that the experimentally observed psi2 state is indeed selected and the experimentally measured excitation gap can be reproduced when the bilinear and biquadratic couplings are comparable while maintaining agreement with the entire experimental spin-wave excitation spectrum. Finally, we comments on possible tests of this scenario and discuss implications for other order-by-disorder candidates in rare-earth magnets.

Strong-coupling approach to Mott transition of massless and massive Dirac fermions on honeycomb lattice

Phase transitions in the Hubbard model and ionic Hubbard model at half-filling on the honeycomb lattice are investigated in the strong coupling perturbation theory which corresponds to an expansion in powers of the hopping $t$ around the atomic limit. Within this formulation we find analytic expressions for the single-particle spectrum, whereby the calculation of the insulating gap is reduced to a simple root finding problem. This enables high precision determination of the insulating gap that does not require any extrapolation procedure. The critical value of Mott transition on the honeycomb lattice is obtained to be $U_c\approx 2.38 t$. Studying the ionic Hubbard model at the lowest order, we find two insulating states, one with Mott character at large $U$ and another with single-particle gap character at large ionic potential, $\Delta$. The present approach gives a critical gapless state at $U=2\Delta$ at lowest order. By systematically improving on the perturbation expansion, the density of states around this critical gapless phase reduces.

Nonlocal density interactions in auxiliary-field quantum Monte Carlo simulations: Application to the square lattice bilayer and honeycomb lattice

We consider an efficient scheme to simulate fermionic Hubbard models with nonlocal density-density interactions in two dimensions, based on bond-centered auxiliary-field quantum Monte Carlo. The simulations are shown to be sign-problem free within a finite, restricted parameter range. Using this approach, we first study the Hubbard model on the half-filled square lattice bilayer, including an interlayer repulsion term in addition to the local repulsion, and present the ground state phase diagram within the accessible parameter region. Starting from the antiferromagnetically ordered state in the absence of interlayer repulsion, the interlayer interactions are found to destabilize the antiferromagnetic order, leading to a band insulator state. Moreover, for sufficiently strong interlayer tunneling, we also observe the emergence of a direct dimer product state of mixed D-Mott and S-Mott character along the equal coupling line. We discuss the stability range of this state within strong-coupling perturbation theory. Furthermore, we consider the Hubbard model on the honeycomb lattice with next-nearest-neighbor interactions. Such an interaction is found to enhance both charge density and spin-current correlations within the semimetallic region. However, inside the accessible parameter region, they do not stabilize long-ranged charge density wave order nor a quantum spin Hall state, and the only insulating state that we observe exhibits long-range antiferromagnetism.

Cluster Luttinger liquids and emergent supersymmetric conformal critical points in the one-dimensional soft-shoulder Hubbard model

We investigate the quantum phases of hard-core bosonic atoms in an extended Hubbard model where particles interact via soft-shoulder potentials in one dimension. Using a combination of field-theoretical methods and strong-coupling perturbation theory, we demonstrate that the low-energy phase can be a conformal cluster Luttinger liquid (CLL) phase with central charge $c=1$, where the microscopic degrees of freedom correspond to mesoscopic ensembles of particles. Using numerical density-matrix renormalization-group methods, we demonstrate that the CLL phase [first predicted in M. Mattioli et al., Phys. Rev. Lett. 111, 165302 (2013)] is separated from a conventional Tomonaga-Luttinger liquid by an exotic critical point with central charge $c=\frac{3}{2}$. The latter is expression of an emergent conformal supersymmetry, which is not present in the original Hamiltonian. We discuss the observability of the CLL phase in realistic experimental settings with weakly dressed Rydberg atoms confined to optical lattices. Using quantum Monte Carlo simulations, we show that the typical features of CLLs are stable up to comparatively high temperatures. Using exact diagonalizations and quantum trajectory methods, we provide a protocol for adiabatic state preparation as well as quantitative estimates on the effects of particle losses.

Chiral bosonic phases on the Haldane honeycomb lattice

Recent experiments in ultracold atoms and photonic analogs have reported the implementation of artificial gauge fields in lattice systems, facilitating the realization of topological phases. Motivated by such advances, we investigate the Haldane honeycomb lattice tight-binding model, for bosons with local interactions at the average filling of one boson per site. We analyze the ground state phase diagram and uncover three distinct phases: a uniform superfluid (SF), a chiral superfluid (CSF) and a plaquette Mott insulator with local current loops (PMI). Nearest-neighbor and next-nearest neighbor currents distinguish CSF from SF, and the phase transition between them is first order. We apply bosonic dynamical mean field theory and exact diagonalization to obtain the phase diagram, complementing numerics with calculations of excitation spectra in strong and weak coupling perturbation theory. The characteristic density fluctuations, current correlation functions, and excitation spectra are measurable in ultracold atom experiments.

Strong-coupling limit of depleted Kondo- and Anderson-lattice models

Fourth-order strong-coupling degenerate perturbation theory is used to derive an effective low-energy Hamiltonian for the Kondo-lattice model with a depleted system of localized spins. In the strong-J limit, completely local Kondo singlets are formed at the spinful sites which bind a fraction of conduction electrons. The low-energy theory describes the scattering of the excess conduction electrons at the Kondo singlets as well as their effective interactions generated by virtual excitations of the singlets. Besides the Hubbard term, already discussed by Nozieres, we find a ferromagnetic Heisenberg interaction, an antiferromagnetic isospin interaction, a correlated hopping and, in more than one dimensions, three- and four-site interactions. The interaction term can be cast into highly symmetric and formally simple spin-only form using the spin of the bonding orbital symmetrically centered around the Kondo singlet. This spin is non-local. We show that, depending on the geometry of the depleted lattice, spatial overlap of the non-local spins around different Kondo singlets may cause ferromagnetic order. This is sustained by a rigorous argument, applicable to the half-filled model, by a variational analysis of the stability of the fully polarized Fermi sea of excess conduction electrons as well as by exact diagonalization of the effective model. A similar fourth-order perturbative analysis is performed for the depleted Anderson lattice in the limit of strong hybridization. Even in a parameter regime where the Schrieffer-Wolff transformation does not apply, this yields the same effective theory albeit with a different coupling constant.

Comparison of computer-algebra strong-coupling perturbation theory and dynamical mean-field theory for the Mott-Hubbard insulator in high dimensions

We present a large-scale combinatorial-diagrammatic computation of high-order contributions to the strong-coupling Kato-Takahashi perturbation series for the Hubbard model in high dimensions. The ground-state energy of the Mott-insulating phase is determined exactly up to the 15-th order in 1/U. The perturbation expansion is extrapolated to infinite order and the critical behavior is determined using the Domb-Sykes method. We compare the perturbative results with two dynamical mean-field theory (DMFT) calculations using a quantum Monte Carlo method and a density-matrix renormalization group method as impurity solvers. The comparison demonstrates the excellent agreement and accuracy of both extrapolated strong-coupling perturbation theory and quantum Monte Carlo based DMFT, even close to the critical coupling where the Mott insulator becomes unstable.

The Mott transition in the strong coupling perturbation theory

Using the strong coupling diagram technique a self-consistent equation for the electron Green׳s function is derived for the repulsive Hubbard model. Terms of two lowest orders of the ratio of the bandwidth Δ to the Hubbard repulsion U are taken into account in the irreducible part of the Larkin equation. The obtained equation is shown to retain causality and reduces to Green׳s function of uncorrelated electrons in the limit U→0. Calculations were performed for the semi-elliptical initial band. It is shown that the approximation describes the Mott transition, which occurs at Uc=3Δ/2. This value coincides with that obtained in the Hubbard-III approximation. At half-filling, for 0<U<Uc the imaginary part of the self-energy is nonzero at the Fermi level, which indicates that the obtained solution is not a Fermi liquid. At small deviations from half-filling the density of states shifts along the frequency axis without perceptible changes in its shape. For larger deviations the density of states is modified: it is redistributed in favor of the subband, in which the Fermi level is located, and for U>Uc the Mott gap disappears.

Simulation of inhomogeneous distributions of ultracold atoms in an optical lattice via a massively parallel implementation of nonequilibrium strong-coupling perturbation theory.

We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a trap potential. Since the theory is formulated self-consistently, the numerical implementation relies on a massively parallel evaluation of the self-energy and the Green's function at each lattice site, employing thousands of CPUs. While the computation of the self-energy is straightforward to parallelize, the evaluation of the Green's function requires the inversion of a large sparse 10(d) × 10(d) matrix, with d > 6. As a crucial ingredient, our solution heavily relies on the smallness of the hopping as compared to the interaction strength and yields a widely scalable realization of a rapidly converging iterative algorithm which evaluates all elements of the Green's function. Results are validated by comparing with the homogeneous case via the local-density approximation. These calculations also show that the local-density approximation is valid in nonequilibrium setups without mass transport.

One-dimensional Bose-Hubbard model with local three-body interactions

We employ the (dynamical) density-matrix renormalization-group technique to investigate the ground-state properties of the Bose-Hubbard model with nearest-neighbor transfer amplitudes $t$ and local two-body and three-body repulsion of strength $U$ and $W$, respectively. We determine the phase boundaries between the Mott-insulating and superfluid phases for the lowest two Mott lobes from the chemical potentials. We calculate the tips of the Mott lobes from the Tomonaga-Luttinger liquid parameter and confirm the positions of the Kosterlitz-Thouless points from the von Neumann entanglement entropy. We find that physical quantities in the second Mott lobe such as the gap and the dynamical structure factor scale almost perfectly in $t/(U+W)$, even close to the Mott transition. Strong-coupling perturbation theory shows that there is no true scaling but deviations from it are quantitatively small in the strong-coupling limit. This observation should remain true in higher dimensions and for not too large attractive three-body interactions.