Particle-Hole Asymmetry and Pinball Liquid in a Triangular-Lattice Extended Hubbard Model within Mean-Field Approximation
Aleksey Alekseev, Agnieszka Cichy, Konrad Jerzy Kapcia
备注：
12 pages, 6 figures, 80 references; RevTeX class, double-column formatting, includes also Supplemental Material (5 pages, 3 figures, 9 multimedia filies); minor additions with respect to previous version
Recently, triangular lattice models have received a lot of attention since they can describe a number of strongly-correlated materials that exhibit superconductivity and various magnetic and charge orders. In this research we present an extensive analysis of the charge-ordering phenomenon of the triangular-lattice extended Hubbard model with repulsive onsite and nearest-neighbor interaction, arbitrary charge concentration, and $\sqrt{3}\times\sqrt{3}$ supercell (3-sublattice assumption). The model is solved in the ground state with the mean-field approximation which allowed to identify $8$ charge-ordered phases and a large variety of phase transitions. An exotic pinball-liquid phase was found and described. Moreover, strong particle-hole asymmetry of the phase diagram is found to play an important role for triangular lattices. The detailed analysis of band structures, unavailable for more advanced methods, such as dynamical mean-field theory, allowed us to interpret the found triangular-lattice phases and provided a great insight into the mechanisms behind the phase transitions that can also be met when correlation effects are taken into account. The complexity of the mean-field phase diagram showed the importance and usefulness of the results for the further research with correlation effects included. Together with atomic-limit approximation it can serve them as both a starting point, and a tool to interpret results.
We analyze a model of spinless fermions on a triangular lattice at half-filling interacting via strong nearest-neighbor repulsive interactions, V, using the variational Monte Carlo simulation technique. The existence of three-sublattice long-range order is confirmed by the finite-size scaling analysis of the charge structural factor at V_c/t > 12. This ordered phase shows characteristics expected for a so called "pinball liquid" state, which has the spontaneous separation of fermionic degrees of freedom into coexisting Wigner crystal-like charge order (pin) and a metal (ball). The pins are fix…
The interplay of non-local Coulomb repulsion and Hund's coupling in the d-orbital manifold in frustrated triangular lattices is analyzed by a mutliband extended Hubbard model. We find a rich phase diagram with several competing phases, including a robust pinball liquid phase, which is an unconventional metal characterized by threefold charge order, bad metallic behavior and the emergence of high spin local moments. Our results naturally explain the anomalous charge-ordered metallic state observed in the triangular layered compound AgNiO2. The potential relevance to other triangular transition …
We propose a new type of charge liquid state in the spinless fermion system on a triangular lattice under strong inter-site Coulomb interactions, $V$. In the strong coupling limit ($t=0$), the ground state is classical and disordered due to geometrical frustration. The introduction of small t will drive the system to a partially ordered phase which we call a "pinball liquid". A possibly long range ordered Wigner crystal solid coexist with a liquid component which are moving around them like a pinball. This liquid is dominant over wide range of filling, even away from the regular triangle, and …
The role of the multiorbital effects on the emergence of frustrated electronic orders on the triangular lattice at half filling is investigated through an extended spinless fermion Hubbard model. By using two complementary approaches, unrestricted Hartree-Fock and exact diagonalizations, we unravel a very rich phase diagram controlled by the strength of both local and off-site Coulomb interactions and by the interorbital hopping anisotropy ratio $t'/t$. Three robust unconventional electronic phases, a pinball liquid, an inverse pinball liquid, and a large-unit-cell $\sqrt{12} \times \sqrt{12}$…
We study the recently reported characteristic gapless charge ordered state in a spinless fermion system on a triangular lattice under strong inter-site Coulomb interactions. In this state the charges are spontaneously divided into solid and liquid component, and the former solid part aligns in a Wigner crystal manner while the latter moves among them like a pinball. We show that such charge ordered liquid is stable over a wide range of filling, $1/3<n<2/3$, and examine its filling dependent nature.
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The strong coupling phase diagram of the spinless fermions on the anisotropic triangular lattice at half-filling is presented. The geometry of inter-site Coulomb interactions rules the phase diagram. Unconventional charge ordered phases are detected which are the recently reported pinball liquid and the striped chains. Both are induced by the quantum dynamics out of classical disordered states and afford extremely correlated metallic states and the particular domain wall-type of excitations, respectively. The disorder once killed by the quantum effect revives at the finite temperature, which i…
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The suppression of antiferromagnetic ordering in geometrically frustrated Hubbard models leads to a variety of exotic quantum phases including quantum spin liquids and chiral states. Here, we focus on the Hubbard model on one of the simplest frustrated lattice geometries, a triangular lattice. Motivated by the recent realization of ultracold fermionic atoms in triangular optical lattices, we study the properties of the triangular-lattice Hubbard model through a Numerical Linked-Cluster Expansion algorithm. We investigate the Mott insulator transition finding a critical interaction $U_c/t = 7.0…
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Recent realization of well-controlled quantum simulators of the triangular-lattice Fermi-Hubbard model, including the triangular optical lattices loaded with ultracold Fermions and the heterostructures of the transition-metal dichalcogenides, as well as the more advanced techniques to probe them, pave the way for studying frustrated Fermi-Hubbard physics. Here, we theoretically predict asymmetric photoemission and tunneling spectroscopies for a lightly hole-doped and electron-doped triangular Mott antiferromagnet, and reveal two distinct types of magnetic polarons: a \emph{lightly} renormalize…
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We study novel electronic properties of the Hubbard model on a triangular lattice using the cellular dynamical mean-field theory. The interplay of strong geometric frustration and electron correlations causes a Mott transition at the Hubbard interaction $U/t=10.5$ and an unusual suppression of low energy spin excitations. Doping of a triangular Mott insulator leads to a quasiparticle peak (no pseudogap) at the Fermi surface and to an unexpected increase of low energy spin excitations, in stark contrast to the unfrustrated square lattice case. The present results give much insight into strongly…
We report exact calculations of magnetic and superconducting pair-pair correlations for the half-filled band Hubbard model on an anisotropic triangular lattice. Our results for the magnetic phases are similar to those obtained with other techniques. The superconducting pair-pair correlations at distances beyond nearest neighbor decrease monotonically with increasing Hubbard interaction U for all anisotropy, indicating the absence of frustration-driven superconductivity within the model.
We study ground state properties and particle excitation spectra across a commensurate charge density wave transition in a system of strongly interacting fermions, using series expansion methods and mean-field theory. We consider a 1/3-filled system of spinless fermions on a triangular-lattice, with hopping parameter $t$, nearest-neighbor repulsion $V$, and a sublattice dependent chemical potential $μ_s$. The phase transition is found to be first order for $μ_s=0$, but becomes continuous with increasing $μ_s$. The particle and hole excitation spectra exhibit dramatic changes in the vicinity of…
We propose theoretically that a magnetic field can realize spin-triplet superconductivity in repulsively interacting electron systems having strong ferromagnetic spin fluctuations. We confirm the general idea for the low-density Hubbard model on a triangular lattice, whose Fermi surface consists of disconnected pieces, by calculating the pairing susceptibility in a moderate magnetic field with the quantum Monte-Carlo method combined with the dynamical cluster approximation.
The recent neutron-scattering data for spin-wave dispersion in $\rm Ho Mn O_3$ are well described by an anisotropic Hubbard model on a triangular lattice with a planar (XY) spin anisotropy. Best fit indicates that magnetic excitations in $\rm Ho Mn O_3$ correspond to the strong-coupling limit $U/t > \sim 15$, with planar exchange energy $J=4t^2/U \simeq 2.5$meV and planar anisotropy $ΔU \simeq 0.35$meV.
In order to study the magnetic properties of frustrated metallic systems, we present Quantum Monte Carlo data on the magnetic susceptibility of the Hubbard model on triangular and Kagome lattices. We show that the underlying lattice structure is important, and determines the nature and the doping dependence of the magnetic fluctuations. In particular, in the doped Kagome case we find strong short-range magnetic correlations, which makes the metallic Kagome systems a promising field for studies of superconductivity.
We study the superconducting Kosterlitz-Thouless transition of the attractive Hubbard model on a two-dimensional triangular lattice using auxiliary field quantum Monte Carlo method for system sizes up to $12\times 12$ sites. Combining three methods to analyze the numerical data, we find, for the attractive interaction of $U=-4t$, that the transition temperature stays almost constant within the band filling range of $1.0 < n < 1.4$, while it is found to be much lower in the $n<1$ region.
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Evolution of the magnetic response function in the triangular-lattice Hubbard model is studied with interaction strength within a systematic inverse-degeneracy expansion scheme which incorporates self-energy and vertex corrections and explicitly preserves the spin-rotation symmetry. It is shown that at half filling the response function goes through a nearly dispersionless regime around K for intermediate coupling strength, before undergoing an inversion at strong coupling, resulting in maximum response at the K point, consistent with the expected 120^o AF instability. Effects of finite hole/e…
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The one-electron density of states for the half-filled Hubbard model on a triangular lattice is studied as a function of both temperature and Hubbard U using Quantum Monte Carlo. We find three regimes: (1) a strong-coupling Mott-Hubbard regime, characterized by a gap which persists even at high temperatures; (2) a weak-coupling paramagnetic regime, characterized by the absence of a pseudogap at any finite temperature; and (3) an intermediate-coupling (spiral) spin-density-wave regime, characterized by a pseudogap which appears when U is increased beyond a critical (temperature dependent) value…
We investigate the half-filled Hubbard model on an isotropic triangular lattice with the variational cluster approximation. By decreasing the on-site repulsion $U$ (or equivalently increasing pressure) we go from a phase with long range, three-sublattice, spiral magnetic order, to a non-magnetic Mott insulating phase -- a spin liquid -- and then, for $U\lesssim6.7t$, to a metallic phase. Clusters of sizes 3, 6 and 15 with open boundary conditions are used in these calculations, and an extrapolation to infinite size is argued to lead to a disordered phase at $U=8t$, but to a spiral order at $U\…
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The dynamical structure factor is an important observable of quantum magnets but due to numerical and theoretical limitations, it remains a challenge to make predictions for Hubbard-like models beyond one dimension. In this work, we study the magnetic excitations of the triangular lattice Hubbard model including next-nearest neighbor hopping. Starting from the 120$^{\circ}$ and stripe magnetic orders we compute the magnon spectra within a self-consistent random phase approximation. In the stripe phase, we generically find accidental zero modes related to a classical degeneracy known from the c…
We study magnetic and charge susceptibilities in the half-filled two-dimensional triangular Hubbard model within the dual fermion approximation in the metallic, Mott insulating, and crossover regions of parameter space. In the \textcolor{black}{insulating state}, we find strong spin fluctuations at the K point at low energy corresponding to the \textcolor{black}{120$^{\circ}$} antiferromagnetic order. These spin fluctuations persist into the metallic phase and move to higher energy. We also present data for simulated neutron spectroscopy and \textcolor{black}{spin-lattice} relaxation times, an…
We propose a paring mechanism between holes in the dilute limit of doped frustrated Mott insulators. Hole pairing arises from a hole-hole-magnon three-body bound state. This pairing mechanism has its roots on single-hole kinetic energy frustration, which favors antiferromagnetic (AFM) correlations around the hole. We demonstrate that the AFM polaron (hole-magnon bound state) produced by a single-hole propagating on a field-induced polarized background is strong enough to bind a a second hole. The effective interaction between these three-body bound states is repulsive, implying that this pairi…
Motivated by recent chemical attempts at assembling halogen-bridged transition-metal complexes within a nanotube, we model and characterize a platinum-halide triangular prism in terms of a Peierls-Hubbard Hamiltonian. Based on a group-theoretical argument, we reveal a variety of valence arrangements, including heterogeneous or partially metallic charge-density-wave states. Quantum and thermal phase competitions are numerically demonstrated with particular emphasis on novel insulator-to-metal and insulator-to-insulator transitions under doping, the former of which is of the first order, while t…
Based on the ladder dual-fermion approach, we present a comprehensive study of the phases of the isotropic Hubbard model on the triangular lattice. We find a rich phase diagram containing most of the phases that have already been experimentally observed in systems where the interplay between geometric frustration and electronic correlations is important: paramagnetic metal, paramagnetic insulator, Mott-insulator with $120^{\circ}$ antiferromagnetic and a non-magnetic insulating state, i.e. possibly a spin liquid state. This establishes that the Hubbard model on frustrated lattices can serve as…
We show that the phase boundary between the paramagnetic metal and the nonmagnetic Mott insulator for the Hubbard model on a triangular lattice obtained by Yoshioka et al. in arXiv:0811.1575 does not correctly represent that of the thermodynamic limit but is an artifact of the 6 by 6 lattice they rely on. After the system size extrapolation, the phase boundary is located at U/t=5.2 as proposed by Morita et al., J. Phys. Soc. Jpn. 71 (2008) 2109 and in contrast to Yoshioka et al. Here, U is the onsite Coulomb repulsion and t is the nearest-neighbor transfer.
We examine the optical conductivity σ(ω) and the chemical potential μ, together with the spin correlation, in the strong-coupling limit of a hole-doped two-dimensional triangular Hubbard model near half filling by using an exact diagonalization technique. In contrast to the case of a square lattice without frustration, the doping dependences of μand the Drude weight indicate that the charge degree of freedom is weakly coupled to the spin degree of freedom. However, we find that σ(ω) shows strong incoherent excitations extended to a higher energy region. This implies that geometrical frustratio…
We investigate the quantum phase transitions in the half-filled Hubbard model on the triangular lattice by means of the path-integral renormalization group (PIRG) method with a new iteration scheme proposed recently. It is found that as the Hubbard interaction $U$ increases, the paramagnetic metallic state undergoes a first-order phase transition to a nonmagnetic insulating (NMI) state at $U_{c1}\sim 7.7t$, which is followed by another first-order transition to a $120^\circ$ Néel ordered state at $U_{c2}\sim 10t$, where $t$ is the transfer integral. Our results ensure the existence of the inte…
We study electric transport near the Mott metal-insulator transition. Optical conductivity of the half-filled Hubbard model on a triangular lattice is calculated based on a cellular dynamical mean field theory including vertex corrections inside the cluster. By investigating the spectrum at low frequencies, we find that a Drude peak on the metallic side smoothly connects to an "ingap" peak on the insulating side. The optical weight of these peaks exhibits a critical behavior with power-law near the Mott critical end point, $|D-D^*|\propto|U-U^*|^{1/δ}$. We find that the critical exponent $1/δ$…
We study the dynamics of doublon in the half-filled Hubbard model on the triangular lattice by using the cellular dynamical mean field theory. Investigating the nearest-neighbor dynamical correlations, we demonstrate that a nearest-neighbor doublon-holon pair shows a strong attraction, in particular in the insulating phase. We also calculate the on-site dynamical correlation of doublon and find that the life time of doublon is longer in the metallic phase than in the insulating phase. In the long-time region, the metallic phase has persistent fluctuations in various nearest-neighbor configurat…
We have studied the Hubbard model with bond-charge interaction on a triangular lattice for a half-filled band. At the point of particle-hole symmetry the model could be analyzed in detail in two opposite regimes of the parameter space. Using a real space renormalization group we calculate the ground state energy and the local moment over the whole parameter space. The RG results obey the exact results in the respective limits. In the intermediate region of the parameter space the RG results clearly show the effects of the non-bipartite geometry of the lattice as well as the absence of symmetry…
We study the extended Hubbard model on the triangular lattice as a function of filling and interaction strength. The complex interplay of kinetic frustration and strong interactions on the triangular lattice leads to exotic phases where long-range charge order, antiferromagnetic order, and metallic conductivity can coexist. Variational Monte Carlo simulations show that three kinds of ordered metallic states are stable as a function of nearest neighbor interaction and filling. The coexistence of conductivity and order is explained by a separation into two functional classes of particles: part o…
We investigate the Hubbard model on the anisotropic triangular lattice as a suggested effective description of the Mott phase in various triangular organic compounds. Employing the variational cluster approximation and the ladder dual-fermion approach as complementary methods to adequately treat the zero-temperature and the finite-temperature domains, we obtain a consistent picture of the phase diagram as a function of anisotropy and interaction strength. The metal-insulator transition substantially depends on the anisotropy, and so does the nature of magnetism and the emergence of a nonmagnet…
We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ are varied. This work also presents a comparison between DMFT and finite size determinant Quantum Monte…
Based on dynamical cluster approximation (DCA) quantum Monte Carlo simulations, we study the interaction-driven Mott metal-insulator transition (MIT) in the half-filled Hubbard model on the anisotropic two-dimensional triangular lattice, where the degree of frustration is varied between the unfrustrated case and the fully frustrated, isotropic triangular lattice. Upon increasing the DCA cluster size, we analyze the evolution of the MIT phase boundary as a function of frustration in the phase diagram spanned by the interaction strength and temperature, and provide a quantitative description of …
The ground state of Sn/Si(111) and Sn/Ge(111) surface $α$-phases is reexamined theoretically, based on $ab-initio$ calculations where correlations are approximately included through the orbital dependence of the Coulomb interaction (in the local density + Hubbard U approximation). The effect of correlations is to destabilize the vertical buckling in Sn/Ge(111) and to make the surface magnetic, with a metal-insulator transition for both systems. This signals the onset of a stable narrow gap Mott-Hubbard insulating state, in agreement with very recent experiments. Antiferromagnetic exchange is p…
The metal-insulator transition of the quarter-filled Hubbard model on triangular lattice is studied at the mean field level. We find a quasi-one dimensional metallic state with a collinear magnetic order competes closely with an insulating state with a non-coplanar magnetic order for both signs of the hopping integral $t$. In the strong correlation regime($U/|t|\gg1$), it is found that the metal-insulator transition of the system occurs in a two-step manner. The quasi-one dimensional metallic state with collinear magnetic order is found to be stable in an intermediate temperature region betwee…
The time-dependent exact-diagonalization method is used to study the light-induced phase transition of magnetic orders in the anisotropic triangular-lattice Hubbard model. Calculating the spin correlation function, we confirm that the phase transition from the 120$^{\circ}$ order to the Néel order can take place due to high-frequency periodic fields. We show that the effective Heisenberg-model Hamiltonian derived from the high-frequency expansion by the Floquet theory describes the present system very well and that the ratio of the exchange interactions expressed in terms of the frequency and …
We show that the spin liquid phase of the half-filled Hubbard model on the triangular lattice can be described by a pure spin model. This is based on a high-order strong coupling expansion (up to order 12) using perturbative continuous unitary transformations. The resulting spin model is consistent with a transition from three-sublattice long-range magnetic order to an insulating spin liquid phase, and with a jump of the double occupancy at the transition. Exact diagonalizations of both models show that the effective spin model is quantitatively accurate well into the spin liquid phase, and a …
We revisit the unrestricted Hartree Fock study on the evolution of the ground state of the Hubbard model on the triangular lattice with hole doping. At half-filling, it is known that the ground state of the Hubbard model on triangular lattice develops a 120 degree coplanar order at half-filling in the strong interaction limit, i.e., in the spin 1/2 anti-ferromagnetic Heisenberg model on the triangular lattice. The ground state property in the doped case is still in controversy even though extensive studies were performed in the past. Within Hartree Fock theory, we find that the 120 degree orde…
The proximity of the Fermi surface to van Hove singularities drastically enhances interaction effects and leads to essentially new physics. In this work we address the formation of flat bands ("Fermi condensation") within the Hubbard model on the triangular lattice and provide a detailed analysis from an analytical and numerical perspective. To describe the effect we consider both weak-coupling and strong-coupling approaches, namely the renormalization group and dual fermion methods. It is shown that the band flattening is driven by correlations and is well pronounced even at sufficiently high…
Ring-exchange interactions have been proposed as a possible mechanism for a Bose-liquid phase at zero temperature, a phase that is compressible with no superfluidity. Using the Stochastic Green Function algorithm (SGF), we study the effect of these interactions for bosons on a two-dimensional triangular lattice. We show that the supersolid phase, that is known to exist in the ground state for a wide range of densities, is rapidly destroyed as the ring-exchange interactions are turned on. We establish the ground-state phase diagram of the system, which is characterized by the absence of the exp…
Recent numerical simulations find a possible chiral spin liquid state in the intermediate coupling regime of the triangular lattice Hubbard model. Here we provide a simple picture for its origin in terms of a Bosonic RVB description. More specifically, we show that such a chiral spin liquid state can be understood as a quantum disordered tetrahedral spin state stabilized by the four spin ring exchange coupling, which suppresses the order-by-disorder effect toward a stripy spin state. Such a chiral spin liquid state features a spin Berry phase of $\fracπ{2}$ per triangle. However, we show that …
The interplay between spin frustration and charge fluctuation gives rise to an exotic quantum state in the intermediate-interaction regime of the half-filled triangular-lattice Hubbard model, while the nature of the state is under debate. Using the density matrix renormalization group with SU(2)$_{\rm{spin}} \otimes $U(1)$_{\rm{charge}}$ symmetries implemented, we study the triangular-lattice Hubbard model defined on the long cylinder geometry up to circumference $W=6$. A gapped quantum spin liquid, with on-site interaction $9 \lesssim U / t \lesssim 10.75$, is identified between the metallic …
A simple yet paradigmatic model for the interplay of strong electronic correlations and geometric frustration is the triangular lattice Hubbard model. Recently it was proposed that moiré structures of transition metal dichalcogenides can be used to simulate extended versions that include non-local density-density interactions. We study competing instabilities of interacting electrons in such an extended Hubbard model on the triangular lattice near a filling where the density of states has a Van Hove singularity. We employ a truncated-unity functional renormalization group approach to investiga…
We use strong coupling expansions to calculate the entropy function $S(T,h)$, the magnetization $M(T,h)$, and the double occupancy factor $D(T,h)$ for the half-filled triangular lattice Hubbard model as a function of temperature $T$ and Zeeman field $h$, for various values of the Hubbard parameter ratio $U/t$. These calculations converge well for temperatures larger than the exchange parameter $J=\frac{4t^2}{U}$ for moderate to large $U/t$ values. Setting $μ=U/2$ suffices to obtain the density of half filling within a fraction of one percent at all temperatures studied for $U/t \geq 8$. We dis…
