Antiferromagnetic, Mott insulator, d-wave and gossamer superfluid phases are calculated for 2D square lattices from the extended Hubbard (t-J-U) model using the Gutzwiller projection method and renormalized mean field theory. Phase separation between antiferromagnetic and d-wave superfluid phases is found near half filling when the on-site repulsion exceeds $U\ga7.3t$, and coincides with a first order transition in the double occupancy. Phase separation is thus predicted for 2D optical lattices with ultracold Fermi atoms whereas it is inhibited in cuprates by Coulomb frustration which instead may lead to stripes. In a confined optical lattice the resulting density distribution is discontinuous an with extended Mott plateau which enhances the antiferromagnetic phase but suppresses the superfluid phase. Observation of Mott insulator, antiferromagnetic, stripe and superfluid phases in density and momentum distributions and correlations is discussed.
We discuss the main aspects of the fixed-node quantum Monte Carlo method for lattice fermions and its recent application to the problem of phase separation in the 2D Hubbard model, along with virtues, limitations and perspectives of this kind of approach.
Dynamic Hubbard models are extensions of the conventional Hubbard model that take into account the fact that atomic orbitals expand upon double occupancy. It is shown here that systems described by dynamic Hubbard models have a tendency to expel negative charge from their interior to the surface, and to develop charge inhomogeneity and even phase separation in the bulk. These effects are associated with lowering of electronic kinetic energy. We propose that these models may explain the charge inhomogeneity and negatively charged grain boundaries observed in cuprate oxides and other materials.
We consider the repulsive Hubbard model in one dimension and show the different mechanisms present in the charge and spin separation phenomena for an electron, at half filling and bellow half filling. We also comment recent experimental results.
The exact numerical diagonalization and thermodynamics in an ensemble of small Hubbard clusters in the ground state and finite temperatures reveal intriguing insights into the nascent charge and spin pairings, Bose condensation and ferromagnetism in nanoclusters. The phase diagram off half filling strongly suggests the existence of subsequent transitions from electron pairing into unsaturated and saturated ferromagnetic Mott-Hubbard like insulators, driven by electron repulsion. Rigorous criteria for the existence of quantum critical points in the ground state and corresponding crossovers at f…
We investigate the two-dimensional Hubbard model with next-nearest-neighbor hopping, t', using the dynamical cluster approximation. We confirm the existence of a first-order phase-separation transition terminating at a second-order critical point at filling n_c(t') and temperature T_ps(t'). We find that as t' approaches zero, T_ps(t') vanishes and n_c(t') approaches the filling associated with the quantum critical point separating the Fermi liquid from the pseudogap phase. We propose that the quantum critical point under the superconducting dome is the zero-temperature limit of the line of sec…
The dual-fermion approach offers a way to perform diagrammatic expansion around the dynamical mean-field theory. Using this formalism, the influence of antiferromagnetic fluctuations on the self-energy is taken into account through ladder-type diagrams in the particle-hole channel. The resulting phase diagram for the (quasi-)two-dimensional Hubbard model exhibits antiferromagnetism and d-wave superconductivity. Furthermore, a uniform charge instability, i.e., phase separation, is obtained in the low doping regime around the Mott insulator. We also examine spin/charge density wave fluctuations …
Spontaneous phase separation instabilities with the formation of various types of charge and spin pairing (pseudo)gaps in $U>0$ Hubbard model including the {\it next nearest neighbor coupling} are calculated with the emphasis on the two-dimensional (square) lattices generated by 8- and 10-site Betts unit cells. The exact theory yields insights into the nature of quantum critical points, continuous transitions, dramatic phase separation instabilities and electron condensation in spatially inhomogeneous systems. The picture of coupled anti-parallel (singlet) spins and paired charged holes sugges…
Fixed-node Green's function Monte Carlo calculations have been performed for very large 16x6 2D Hubbard lattices, large interaction strengths U=10,20, and 40, and many (15-20) densities between empty and half filling. The nodes were fixed by a simple Slater-Gutzwiller trial wavefunction. For each value of U we obtained a sequence of ground-state energies which is consistent with the possibility of a phase separation close to half-filling, with a hole density in the hole-rich phase which is a decreasing function of U. The energies suffer, however, from a fixed-node bias: more accurate nodes are…
Using the variational cluster approach (VCA), we study the transition from the antiferromagnetic to the superconducting phase of the two-dimensional Hubbard model at zero temperature. Our calculations are based on a new method to evaluate the VCA grand potential which employs a modified Lanczos algorithm and avoids integrations over the real or imaginary frequency axis. Thereby, very accurate results are possible for cluster sizes not accessible to full diagonalization. This is important for an improved treatment of short-range correlations, including correlations between Cooper pairs in parti…
We suppose that the doping of the 2D hard-core boson system away from half-filling may result in the formation of multi-center topological defect such as charge order (CO) bubble domain(s) with Bose superfluid (BS) and extra bosons both localized in domain wall(s), or a {\it topological} CO+BS {\it phase separation}, rather than an uniform mixed CO+BS supersolid phase. Starting from the classical model we predict the properties of the respective quantum system. The long-wavelength behavior of the system is believed to remind that of granular superconductors, CDW materials, Wigner crystals, and…
We study the insulator-to-superfluid transition in a two-dimensional disordered boson Hubbard model at zero temperature for intermediate strength of disorder at commensurate density. Via Monte Carlo calculations of the correlation functions in the integer current representation of the model, we obtain the dynamical critical exponent $z=1.5 \pm 0.1$, supporting the multi-critical behavior separating the strong and weak disorder regimes. Investigating the density profile, we suggest that the density fluctuations due to the particle-hole excitations drive the transition in the weak disorder regim…
We address some open questions regarding the phase diagram of the one-dimensional Hubbard model with asymmetric hopping coefficients and balanced species. In the attractive regime we present a numerical study of the passage from on-site pairing dominant correlations at small asymmetries to charge-density waves in the region with markedly different hopping coefficients. In the repulsive regime we exploit two analytical treatments in the strong- and weak-coupling regimes in order to locate the onset of phase separation at small and large asymmetries respectively.
We demonstrate that the Configuration Interaction (CI) Approximation recaptures essential features of the exact (Bethe Ansatz) solution to the 1D Hubbard model. As such, it provides valuable route for describing effects which go beyond mean-field theory for strongly correlated electron systems in higher dimensions. The CI method systematically describes fluctuation and quantum tunneling corrections to the Hartree-Fock Approximation (HFA). HFA predicts that doping a half-filled Hubbard chain leads to the appearance of charged spin-polarons or charged domain-wall solitons in the antiferromagneti…
Cooperation and competition between the antiferromagnetic, d-wave superconducting and Mott-insulating states are explored for the two-dimensional Hubbard model including nearest and next-nearest-neighbor hoppings at zero temperature. Using the variational cluster approach with clusters of different shapes and sizes up to 10 sites, it is found that the doping-driven transition from a phase with microscopic coexistence of antiferromagnetism and superconductivity to a purely superconducting phase is discontinuous for strong interaction and accompanied by phase separation. At half-filling the syst…
Using a variational Monte Carlo method, we study competitions of strong electron-electron and electron-phonon interactions in the ground state of Holstein-Hubbard model on a square lattice. At half filling, an extended intermediate metallic or weakly superconducting (SC) phase emerges, sandwiched by antiferromagnetic and charge order (CO) insulating phases. By the carrier doping into the CO insulator, the SC order dramatically increases for strong electron-phonon couplings, but largely hampered by wide phase separation (PS) regions. Superconductivity is optimized at the border to the PS.
Doped Hubbard model is a simple model for the high-Tc cuprate superconductors, while its ground state remains a challenge. Here, by performing state-of-the-art variational Monte Carlo calculations for the strong-coupling Hubbard model, we find evidences that the d-wave superconducting phase emerges always near the phase separation region and the superconducting order has one-to-one correspondence with the enhancement of charge compressibility. The order as well as the phase separation are vulnerable to realistic intersite Coulomb interaction while the superexchange interaction enhances both. A…
We demonstrate an exact local transformation which maps a purely Fermionic manybody system to a system of spinfull Bosons and spinless Fermions, demonstrating a possible path to a non-Fermi liquid state. We apply this to the half-filled Hubbard model and show how the transformation maps the ordinary spin half Fermionic degrees of freedom exactly and without introducing Hilbert space constraints to a charge-like ``quasicharge'' fermion and a spin-like ``quasispin'' Boson while preserving all the symmetries of the model. We present approximate solutions with localized charge which emerge natural…
By using variational wave functions and quantum Monte Carlo techniques, we investigate the interplay between electron-electron and electron-phonon interactions in the two-dimensional Hubbard-Holstein model. Here, the ground-state phase diagram is triggered by several energy scales, i.e., the electron hopping $t$, the on-site electron-electron interaction $U$, the phonon energy $ω_0$, and the electron-phonon coupling $g$. At half filling, the ground state is an antiferromagnetic insulator for $U \gtrsim 2g^2/ω_0$, while it is a charge-density-wave (or bi-polaronic) insulator for $U \lesssim 2g^…
In this paper we determine the phase diagrams (for $T=0$ as well as $T>0$) of the Penson-Kolb-Hubbard model for two dimensional square lattice within Hartree-Fock mean-field theory focusing on investigation of superconducting phases and possibility of the occurrence of the phase separation. We obtain that the phase separation, which is a state of coexistence of two different superconducting phases (with $s$-wave and $η$-wave symmetries), occurs in define range of the electron concentration. In addition, increasing temperature can change the symmetry of the superconducting order parameter (from…
The interplay between magnetic and superconducting states on a square lattice is studied using the extended Hubbard model, which takes into account the attraction of electrons located at nearest neighbor sites. Ferro-, antiferro-, and spiral magnetic states with all possible sets of spiral wave vectors, as well as singlet superconducting states with s-wave and d-wave pairing order parameters, are considered. Formation of a state with the intermediate s+id-symmetry and phase separation between different phases are allowed. The results of the Hartree-Fock and slave boson approximations are compa…
We suppose that the doping of the 2D hard-core boson system away from half-filling may result in the formation of multi-center topological inhomogeneity (defect) such as charge order (CO) bubble domain(s) with Bose superfluid (BS) and extra bosons both localized in domain wall(s), or a {\it topological} CO+BS {\it phase separation}, rather than an uniform mixed CO+BS supersolid phase. Starting from the classical model we predict the properties of the respective quantum system. The long-wavelength behavior of the system is believed to remind that of granular superconductors, CDW materials, Wign…
We present a numerical approach to study the coherent transport of Cooper pairs through a Hubbard chain, and study the role of the contacts in achieving perfect Andreev reflection. We calculate the pair transport using the Density Matrix Renormalization Group by measuring the response of the system to quantum pair fields with complex phases on the two ends of an open system. This approach gives an effective superfluid weight which is in close agreement with the Bethe Ansatz results for the superfluid weight for closed Hubbard rings.
We have determined the dynamical dielectric response of a one-dimensional, correlated insulator by carrying out electron energy-loss spectroscopy on Sr2CuO3 single crystals. The observed momentum and energy dependence of the low-energy features, which correspond to collective transitions across the gap, are well described by an extended one-band Hubbard model with moderate nearest neighbor Coulomb interaction strength. An exciton-like peak appears with increasing momentum transfer. These observations provide experimental evidence for spin-charge separation in the relevant excitations of this c…
A two-band Hubbard model is used to describe the band structure and phase separation (PS) in multiband superconductors, especially in cuprates. We predict a large peak in the density of states at the Fermi level in the case of optimum doping, corresponding to the minimum energy difference between the centers of two hole bands. For strong interband hybridization, a metal-insulator transition occurs near this optimum doping level. We suggest a mechanism of PS related to the redistribution of holes between two Hubbard bands rather than to the usual antiferromagnetic correlations. We show that the…
A mean field calculation of the Hubbard model finds a rich phase diagram. The antiferromagnetic phase is generally unstable away from half filling, and there are several regions of phase separation. One solution in particular closely resembles the stripe phase of White and Scalapino. By comparison to unrestricted Hartree-Fock calculations (for which this phase is metastable), it is demonstrated that this phase arises from phase separation. The interface surface tension is found to change sign below a particular stripe width, at which point the stripes begin to meander, gradually crossing over …
We consider the Hubbard-Holstein model in the adiabatic limit to investigate the effects of electron-electron interactions on the electron-phonon coupling. To this aim we compute at any momentum and filling the static charge susceptibility of the Hubbard model within the Gutzwiller approximation and we find that electron-electron correlations effectively screen the electron coupling to the lattice. This screening is more effective at large momenta and, as a consequence, the charge-density wave phase due to the usual Peierls instability of the Fermi surface momenta is replaced by a phase-separa…
We analyze the quantum phase diagram of the Holstein-Hubbard model using an asymptotically exact strong-coupling expansion. We find all sorts of interesting phases including a pair-density wave (PDW), a charge 4e (and even a charge 6e) superconductor, regimes of phase separation, and a variety of distinct charge-density-wave (CDW), spin-density-wave (SDW) and superconducting regimes. We chart the crossovers that occur as a function of the degree of retardation, i.e. the ratio of characteristic phonon frequency to the strength of interactions.
We calculate the excitation spectra of a spin-polarized Hubbard chain away from half-filling, using a high-precision momentum-resolved time-dependent Density Matrix Renormalization Group method. Focusing on the U<0 case, we present in some detail the single-fermion, pair, density and spin spectra, and discuss how spin-charge separation is altered for this system. The pair spectra show a quasi-condensate at a nonzero momentum proportional to the polarization, as expected for this Fulde-Ferrel-Larkin-Ovchinnikov-like superfluid.
Spin-charge separation in the triangular-lattice Hofstadter-Hubbard model
School of Intelligence Science and Technology, Peking University（北京大学智能科学学院）；Department of Physics and Astronomy, University of Pittsburgh（匹兹堡大学物理与天文系）；Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）
The Hubbard-I approximation is generalized to allow for direct evaluation of the equal-time anomalous two-electron propagator for Hubbard model on two-dimensional square lattice. This propagator is compared against the quantum Monte Carlo data obtained by Aimi and Imada [J. Phys. Soc. Jpn. {\bf 76}, 113708 (2007)] in the limit of strong electron-electron interaction. The Hubbard-I predictions are in a good qualitative agreement with the Monte Carlo results. In particular, $d$-wave correlations decay as $c r^{-3}$ ("free electron" behaviour), if separation $r$ exceeds 2-3 lattice constants. How…
In the ground state of the doped two-leg Hubbard ladder there are power-law decaying d_{x^2-y^2}-type pairing correlations. It is important to know the strength and the temperature scale of these correlations. For this purpose, we have performed determinantal Quantum Monte Carlo (QMC) calculations of the reducible particle-particle interaction in the Hubbard ladder. In this paper, we report on these calculations and show that, at sufficiently low temperatures, resonant particle-particle scattering takes place in the d_{x^2-y^2} pairing channel for certain values of the model parameters. The QM…
To understand the interplay of d-wave superconductivity and antiferromagnetism, we consider a two-dimensional extended Hubbard model with nearest neighbor attractive interaction. The Hamiltonian is solved in the mean-field approximation on a finite lattice. In the impurity-free case, the minimum energy solutions show phase separation as predicted previously based on free energy argument. The phase separation tendency implies that the system can be easily rendered inhomogeneous by a small external perturbation. Explicit solutions of a model including weak impurity potentials are indeed inhomoge…
We present the results of a quantum Monte Carlo study of the extended $s$ and the $d_{x^2-y^2}$ pairing correlation functions for the two-dimensional Hubbard model, computed with the constrained-path method. For small lattice sizes and weak interactions, we find that the $d_{x^2-y^2}$ pairing correlations are stronger than the extended $s$ pairing correlations and are positive when the pair separation exceeds several lattice constants. As the system size or the interaction strength increases, the magnitude of the long-range part of both correlation functions vanishes.
We investigate the microscopic mechanism of charge instabilities and the formation of inhomogeneous states in systems with strong electron correlations. It is demonstrated that within a strong coupling expansion the single-band Hubbard model shows an instability towards phase separation and extend the approach also for an analysis of phase separation in the Hubbard-Kanamori hamiltonian as a prototypical multiband model. We study the pairing fluctuations on top of an inhomogeneous stripe state where superconducting correlations in the extended s-wave and d-wave channels correspond to (anti)boun…
Employing dynamical cluster quantum Monte Carlo calculations we show that the single particle spectral weight A(k,w) of the one-band two-dimensional Hubbard model displays a high energy kink in the quasiparticle dispersion followed by a steep dispersion of a broad peak similar to recent ARPES results reported for the cuprates. Based on the agreement between the Monte Carlo results and a simple calculation which couples the quasiparticle to spin fluctuations, we conclude that the kink and the broad spectral feature in the Hubbard model spectra is due to scattering with damped high energy spin f…
We consider the extended Hubbard model with attractive on-site interaction U and nearest-neighbor repulsions V. We construct an effective Hamiltonian H_{eff} for hopping t<<V and arbitrary U<0. Retaining the most important terms, H_{eff} can be mapped onto two XXZ models, solved by the Bethe ansatz. The quantum phase diagram shows two Luttinger liquid phases and a region of phase separation between them. For density n<0.422 and U<-4, singlet superconducting correlations dominate at large distances. For some parameters, the results are in qualitative agreement with experiments in BaKBiO.
We present a new parallel algorithm for the exact diagonalization of the $t-t'$-Hubbard model with the Lanczos-method. By invoking a new scheme of labeling the states we were able to obtain a speedup of up to four on 16 nodes of an IBM SP2 for the calculation of the ground state energy and an almost linear speedup for the calculation of the correlation functions. Using this algorithm we performed an extensive study of the influence of the next-nearest hopping parameter $t'$ in the $t-t'$-Hubbard model on ground state energy and the superconducting correlation functions for both attractive and …
Using the Dynamical Cluster Approximation (DCA) we calculate the alternating circulating-current susceptibility and investigate the transition to the d-density wave (DDW) order in the two-dimensional Hubbard model. The 2 x 2 cluster used in the DCA calculation is the smallest that can capture d-wave order; therefore, due to the mean-field character of our calculation, we expect to overestimate d-wave transition temperatures. Despite this, we found no transition to the DDW state. In the pseudogap region the DDW susceptibility is enhanced, as predicted by the slave boson SU(2) theory, but it sti…
We present the analysis of paramagnetic effects of magnetic field ($B$) (Zeeman term) in the zero-bandwidth limit of the extended Hubbard model for arbitrary chemical potential $μ$ and electron density $n$. The effective Hamiltonian considered consists of the on-site interaction $U$ and the intersite charge exchange term $I$, determining the hopping of electron pairs between nearest-neighbour sites. The model has been analyzed within the variational approach, which treats the on-site interaction term exactly and the intersite interactions within the mean-field approximation (rigorous in the li…
The recent experimental implementation of condensed matter models in optical lattices has motivated research on their nonequilibrium behavior. Predictions on the dynamics of superconductors following a sudden quench of the pairing interaction have been made based on the effective BCS Hamiltonian; however, their experimental verification requires the preparation of a suitable excited state of the Hubbard model along a twofold constraint: (i) a sufficiently nonadiabatic ramping scheme is essential to excite the nonequilibrium dynamics, and (ii) overheating beyond the critical temperature of supe…
Eliashberg theory provides a theoretical framework for understanding the phenomenon of superconductivity when pairing between two electrons is mediated by phonons, and retardation effects are fully accounted for. However, when a direct Coulomb interaction between two electrons is also present, this interaction is only partially accounted for. In this work we use a well-defined Hamiltonian, the Hubbard-Holstein model, to examine this competition more rigorously, using exact diagonalization on a two-site system. We find that the direct electron-electron repulsion between two electrons has a sign…
We study competitions between charge uniform and inhomogeneous states in two-dimensional Hubbard models by using a variational Monte Carlo method. At realistic parameters for cuprate superconductors, emergent effective attraction of carriers generated from repulsive Coulomb interaction leads to charge/spin stripe ground states, which severely compete with uniform superconducting excited states in the energy scale of 10 K for the cuprates. Stripe period increases with decreasing hole doping $δ$, which agrees with the experiments for La-based cuprates at $δ$ = 1/8. For lower $δ$, we find a phase…
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped cuprate superconductors with experimentally very different Tcmax is investigated. The parameters of two different three-band Hubbard models are obtained using the LDA and the downfolding Nth-order muffin-tin orbital technique with N=0 and 1 respectively. QMC calculations on 4-site clusters show that the d-wave transition temperature Tc depends sensitively on t…
