The Hall coefficient is related to the effective carrier density and Fermi surface topology in noninteracting and weakly interacting systems. In strongly correlated systems, the relation between the Hall coefficient and single-particle properties is less clear. Clarifying this relation would give insight into the nature of transport in strongly correlated materials that lack well-formed quasiparticles. In this work, we investigate the DC Hall coefficient of the Hubbard model using determinant quantum Monte Carlo in conjunction with a recently developed expansion of magneto-transport coefficients in terms of thermodynamic susceptibilities. At leading order in the expansion, we observe a change of sign in the Hall coefficient as a function of temperature and interaction strength, which we relate to a change in the topology of the apparent Fermi surface. We also combine our Hall coefficient results with optical conductivity values to evaluate the Hall angle, as well as effective mobility and effective mass based on Drude theory of metals.
We present theoretical analysis of Hall effect in doped Mott-Hubbard insulator, considered as a prototype of cuprate superconductor. We consider the standard Hubbard model within DMFT approximation. As a typical case we consider the partially filled (hole doping) lower Hubbard band. We calculate the doping dependence of both the Hall coefficient and Hall number and determine the value of carrier concentration, where Hall effect changes its sign. We obtain a significant dependence of Hall effect parameters on temperature. Disorder effects are taken into account in a qualitative way.We also perf…
In a recent X-ray absorption study in boron doped diamond, Nakamura et al. have seen a well isolated narrow boron impurity band in non-superconducting samples and an additional narrow band at the chemical potential in a superconducting sample. We interpret the beautiful spectra as evidence for upper Hubbard band of a Mott insulating impurity band and an additional metallic `mid-gap band' of a conducting `self-doped' Mott insulator. This supports the basic framework of a recent theory of the present author of strongly correlated impurity band superconductivity (SCIBS) in a template of a wide-ga…
Using determinant Quantum Monte Carlo, we compare three methods of evaluating the dc Hall coefficient $R_H$ of the Hubbard model: the direct measurement of the off-diagonal current-current correlator $χ_{xy}$ in a system coupled to a finite magnetic field (FF), $χ_{xy}^{\text{FF}}$; the three-current linear response to an infinitesimal field as measured in the zero-field (ZF) Hubbard Hamiltonian, $χ_{xy}^{\text{ZF}}$; and the leading order of the recurrent expansion $R_H^{(0)}$ in terms of thermodynamic susceptibilities. The two quantities $χ_{xy}^{\text{FF}}$ and $χ_{xy}^{\text{ZF}}$ can be c…
Here we present experimental and computational evidences to support that rock-salt cubic VO is a strongly correlated metal with Non-Fermi-Liquid thermodynamics and an unusually strong spin-lattice coupling. An unexpected change of sign of metallic thermopower with composition is tentatively ascribed to the presence of a pseudogap in the density of states. These properties are discussed as signatures of the proximity to a magnetic quantum phase transition. The results are summarized in a new electronic phase diagram for the 3d monoxides, which resembles that of other strongly correlated systems…
To understand nontrivial edge electronic states in strongly-correlated metals such as cuprate superconductors, we study the two-dimensional Hubbard models with open edge boundary. The position-dependences of the spin susceptibility and the self-energy are carefully analyzed self-consistently, by using the fluctuation-exchange (FLEX) approximation. It is found that spin susceptibilities are strongly enlarged near the (1,1) open edge when the system is near the half-filling. The enhancement is large even if the negative feedback from the self-energy is considered in the FLEX approximation. The p…
The slave boson mean-field studies of the ground state of the Hubbard model with correlated hopping were performed. The approach qualitatively recovers the exact results for the case of the hopping integral t equal to the correlated hopping integral X. The phase diagram for the strongly correlated state with only singly occupied sites, the weakly correlated state, where single and double occupation is allowed, and for the superconducting state, was determined for any values of X and any electron concentration n. At the half-filled band (n=1) a direct transition from the superconductor to the M…
In the present paper we study chemical potential of the generalized Hubbard model with correlated hopping. The peculiarity of the model in comparison with similar generalized Hubbard models is the concentration dependence of hopping integrals. Chemical potential as a function of the model energy parameters, electron concentration and temperature is found. It is shown that correlated hopping and temperature changes essentially the chemical potential location; these dependencies differ strongly at different values of the electron concenntration.
The ground state of the two-dimensional (2D) Hubbard model is investigated by adopting improved wave functions that take into account intersite electron correlation beyond the Gutzwiller ansatz. The ground-state energy is lowered considerably, giving the best estimate of the ground-state energy for the 2D Hubbard model. There is a crossover from weakly to strongly correlated regions as the on-site Coulomb interaction $U$ increases. The antiferromagnetic correlation induced by $U$ is reduced for hole doping when $U$ is large, being greater than the bandwidth, thus increasing the kinetic energy …
In the present paper we study chemical potential of a generalized Hubbard model with correlated hopping at half-filling using a generalized mean-field approximation. For the special case of the model the approach reproduces the exact results: metal-insulator transition, ground state energy. Chemical potential of generelized Hubbard model with correlated hoppig as function of hopping integrals at zero temperature is found. It is shown that chemical potential of the model is temperature-dependent. The dependences of chemical potential of a generalized Hubbard model with correlated hopping on the…
The extrapolation of small-cluster exact-diagonalization calculations is used to examine ferromagnetism in the one-dimensional Hubbard model with long-range and correlated hopping. It is found that the correlated hopping term stabilizes the ferromagnetic state for a wide range of electron interactions $U$ and electron concentrations $n$. The critical value of the interaction strength $U_c$ above which the ferromagnetic state becomes stable is calculated numerically and the ground-state phase diagram of the model is presented for physically the most interesting cases.
In the present paper we study some correlation effects in a generalized Hubbard model with correlated hopping within low-temperature region using a generalized mean-field approximation. It is shown that in a series of cases the model leads to consequences deviating essentially from those of the Hubbard model. We consider the possibility of applying the result to interpret the peculiarities of physical properties of systems with narrow energy bands.
The quintessential two-dimensional lattice model that describes the competition between the kinetic energy of electrons and their short-range repulsive interactions is the repulsive Hubbard model. We study a time-reversal symmetric variant of the repulsive Hubbard model defined on a planar lattice: Whereas the interaction is unchanged, any fully occupied band supports a quantized spin Hall effect. We show that at 1/2 filling of this band, the ground state develops spontaneously and simultaneously Ising ferromagnetic long-range order and a quantized charge Hall effect when the interaction is su…
In strongly correlated electron systems the constraint which prohibits the double electron occupation at local sites can be realized by either the infinite Coulomb interaction or the correlated hopping interaction described by the Hubbard operators, but they both render the conventional field theory inapplicable. Relaxing such the constraint leads to a class of correlated hopping models based on the deformed Hubbard operators which smoothly interpolate the locally free and strong coupling limits by a tunable interaction parameter $0\leq λ\leq 1$. Here we propose a coherent state path integral …
We show that a nearest-neighbor singlet phase results (from an effective Hamiltonian) for the one-dimensional Hubbard-Holstein model in the regime of strong electron-electron and electron-phonon interactions and under non-adiabatic conditions ($t/ω_0 \leq 1$). By mapping the system of nearest-neighbor singlets at a filling $N_p/N$ onto a hard-core-boson (HCB) $t$-$V$ model at a filling $N_p/(N-N_p)$, we demonstrate explicitly that superfluidity and charge-density-wave (CDW) occur mutually exclusively with the diagonal long range order manifesting itself only at one-third filling. Furthermore, …
In the present paper metal-insulator transition is studied in a generalized Hubbard model with correlated hopping at half-filling and zero temperature. Single-particle Green function and energy spectrum of electron system are calculated. The expressions for energy gap width and the concentration of polar states (holes or doublons) are obtained. The conditions for metallic and insulating states are found.
The Hubbard model with strong correlations is treated in the many-electron representation of Hubbard's operators. The regions of stability of saturated and non-saturated ferromagnetism in the n-U plane for the square and simple cubic lattices are calculated. The role of the bare density of states singularities for the magnetic phase diagram is discussed. A comparison with the results of previous works is performed.
In the present paper pressure-temperature phase diagram of a generalized Hubbard model with correlated hopping in a paramagnetic state at half-filling is determined by means of the generalized mean-field approximation in the Green function technique. The constructed phase diagram describes metal-to-insulator transition with increasing temperature, and insulator-to-metal transition under the action of external pressure. The phase diagram can explain paramagnetic region of the phase diagrams of some transition metal compounds. We have found that taking into account correlated hopping allows much…
In the paper a possibility of metallic ferromagnetic state realization in a generalized Hubbard model with more complete accounting of electron-electron interactions, in particular, the correlated hopping and exchange interaction integrals is investigated. Recently obtained by means of mean-field approximation single electron energy spectrum is used for the description of finite temperature properties of the system. In the paper the expression for the critical temperature of ferromagnet-paramagnet transition is found, the behaviour of temperature dependencies of magnetization and paramagnetic …
We show that as the result of the nesting property of the Fermi surface, the quarter-doped Hubbard model on honeycomb lattice is unstable with respect to the formation of a magnetic insulating state with nonzero spin chirality for infinitesimally small strength of electron correlation. The insulating state is found to be topological nontrivial and to have a quantized Hall conductance of $σ_{xy}=\frac{e^{2}}{h}$. We find the Fermi surface nesting is robust for arbitrary value of next-nearest-neighbor hopping integral. It is thus very possible that the quarter-doped graphene system will realize …
Two new one-dimensional fermionic models depending on two independent parameters are formulated and solved exactly by the Bethe-ansatz method. These models connect continuously the integrable Hubbard and supersymmetric t-J models.
The phase diagram of correlated, disordered electrons is calculated within dynamical mean--field theory using the geometrically averaged (''typical'') local density of states. Correlated metal, Mott insulator and Anderson insulator phases, as well as coexistence and crossover regimes are identified. The Mott and Anderson insulators are found to be continuously connected.
Superconducting landscape of the strongly correlated bilayer Hubbard model
Graduate School of Engineering, Kyushu Institute of Technology（九州工业大学工学研究科）；Department of Material Science, University of Hyogo（兵库大学物质科学系）；Institute for Materials Research (IMR), Tohoku University（东北大学材料科学研究所）；International Quantum Materials Center (Q 2 ), Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学先进材料研究机构国际量子材料中心）；Physics Division, Sophia University（上智大学物理学部）；RIKEN Center for Emergent Matter Science (CEMS)（理化学研究所新兴物质科学中心）；Department of Physics, The University of Tokyo（东京大学物理学系）
The topological nature of the Mott-Hubbard state in strongly correlated systems is treated. These systems are described in terms of spin-charge separation, i.e. spinon-holon deconfinement in the gauge field. Analogies with the quantum Hall effect and Landau quantization are considered, the presence of the Chern-Simons term being important for proper description of the Hubbard splitting. Occurrence of topological frustrations with doping in an effective two-band model is demonstrated. The role of orbital degrees of freedom and possible occurrence of orbital currents are discussed.
The problem of deconfinement phases in strongly correlated systems is discussed. In space-time dimension $d=3+1$, a competition of confinement and Coulomb phases occurs, but in $d=2+1$ the confining phase dominates owing to monopole proliferation, but gapless fermion excitations can change the situation. Combining the Kotliar-Ruckenstein representation and fractionalized spin-liquid deconfinement picture, the Mott transition and Hubbard subbands are treated, general expressions in the case of an arbitrary bare band spectrum being obtained. The transition into a metallic state is determined by …
We investigate the properties of the frustrated underdoped Hubbard model on the square lattice using two complementary approaches, the dynamical cluster extension of dynamical mean field theory, and variational Monte Carlo simulations of Gutzwiller-Jastrow wavefunctions with backflow corrections. We compare and discuss data for the energy and the double occupancies, as obtained from both approaches. At small dopings, we observe a rapid crossover from a weakly correlated metal at low interaction strength U to a non-Fermi liquid correlated state with strong local spin correlations. Furthermore, …
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is transformed into a correlated form. In order to elucidate the microscopical origin of the parameters of the periodical Hubbard-Anderson model (PHAM) the terms of the full Hamiltonian which have the operator structure of PHAM are separated. It is found that the matrix element of mixing interaction includes ion-configuration and number-of-particles dependent contribut…
The spinless Falicov-Kimball model on the simple cubic lattice is analyzed in the Hubbard-I and dynamical mean field (DMFT) approximations. The Matsubara and real frequency itinerant electron Green's functions, the evolution of the system with doping, and the range of phase separation are found in two approximations. At large values of the on-site Coulomb repulsion both approximations give similar results. The phase separation can be also favorable for a more general model, where heavy electrons have a finite bandwidth. This indicates that the phase separation phenomenon is an inherent feature…
We investigated kinetic properties of correlated pairing states in strongly correlated phase of the Hubbard model in two space dimensions. We employ an optimization variational Monte Carlo method, where we use the improved wave function $ψ_λ= e^{-λK}ψ_G$ for the Gutzwiller wave function $ψ_G$ with $K$ being the kinetic part of the Hamiltonian. The Gutzwiller-BCS state is stabilized as the potential energy driven superconductivity because the Coulomb interaction energy is lowered while the kinetic energy increases in this state. In contrast, we show that in the $ψ_λ$-BCS wave function $ψ_{λ-BCS…
We present a model example of a quantum critical behavior of renormalized single-particle Wannier function composed of Slater s-orbitals and represented in an adjustable Gaussian STO-7G basis, which is calculated for cubic lattices in the Gutzwiller correlated state near the metal-insulator transition (MIT). The discussion is carried out within the extended Hubbard model and the method of approach proposed earlier [cf. Eur. Phys. J. B {\bf 66}, 385 (2008)]. The component atomic-wave-function size, the Wannier function maximum, as well as the system energy, all scale with the increasing lattice…
We consider the Kane-Mele model with spin-orbit coupling supplemented by a Hubbard U term. On the basis of projective auxiliary field quantum Monte Carlo simulations on lattice sizes up to 15 x 15, we map out the phase diagram. The quantum spin-liquid state found in the Hubbard model is shown to be robust against weak spin-orbit interaction, and is not adiabatically connected to the spin-Hall insulating state. Beyond a critical value of U > U_c both states are unstable toward magnetic ordering. Within the quantum spin-Hall state we study the spin, charge and single-particle dynamics of the hel…
We present a comparative study of the Hubbard and $t-J$ models far away from half-filling. We show that, at such fillings the $t-J$ Hamiltonian can be seen as an effective model of the repulsive Hubbard Hamiltonian over the whole range of correlation strength. Indeed, the $|t/U| \in [0,+\infty [$ range of the Hubbard model can be mapped onto the finite range $|J/t| \in [1, 0 ]$ of the $t-J$ model, provided that the effective exchange parameter $J$ is defined variationally as the local singlet-triplet excitation energy. In this picture the uncorrelated limit U=0 is associated with the super-sym…
We investigate features in the single-particle spectral function beyond the Hubbard bands in the strongly correlated normal phase of the Bose-Hubbard model. There are two distinct classes of additional peaks generated by the bosonic statistics. The first type is thermally activated Hubbard "sidebands", with the same physical origin as the zero-temperature Hubbard bands, but generated by excitations from thermally activated local occupation number states. The second class are two-particle fluctuation resonances driven by the lattice dynamics. In the unity filling Mott insulator, this takes the …
We study the onset of particle statistics effects as the temperature is lowered in strongly correlated two-dimensional Hubbard models. We utilize numerical linked-cluster expansions and focus on the properties of interacting lattice fermions and two-component hard-core bosons. In the weak-coupling regime, where the ground state of the bosonic system is a superfluid, the thermodynamic properties of the two systems at half filling exhibit very large differences even at high temperatures. In the strong-coupling regime, where the low-temperature behavior is governed by a Mott insulator for either …
In this review we recapitulate the basic features of the flat-band spin systems and briefly summarize earlier studies in the field. Main emphasis is made on recent developments which include results for both spin and electron flat-band models. In particular, for flat-band spin systems we highlight field-driven phase transitions for frustrated quantum Heisenberg antiferromagnets at low temperatures, chiral flat-band states, as well as the effect of a slight dispersion of a previously strictly flat band due to nonideal lattice geometry. For electronic systems, we discuss the universal low-temper…
I examine a model for the Hall effect in the strongly correlated regime. It emerges from an approach proposed in my previous articles [e.g. J. Phys. Chem. Solids, 65 (2004), 1507-1515; J. Geom. Phys., in press, cf. math-ph/0409023]. The model entails the magnetic Schrödinger equation with a built-in strongly nonlinear feedback loop. Within the resulting picture, we observe breaking down of the symmetries displayed by the familiar linear problem. In particular, the model predicts Hall potential with either the regular or the anomalous bias and, simultaneously, formation of stable charge-stripes…
Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical properties in systems driven out of equilibrium. In this work, we demonstrate that the Hubbard $U$, the on-site Coulomb repulsion in strongly correlated materials, can be modified on femtosecond time scales by a strong nonresonant laser excitation in the prototypical charge transfer insulator NiO. Using our recently developed time-dependent density functional theory plus self-consistent $U$ (TDDFT+U) method, we demonstra…
Functional renormalization group without functional integrals: implementing Hilbert space projections for strongly correlated electrons via Hubbard X-operators
A canonical transformation of a new type is offered as the mean for studying properties of a system of strongly correlated electrons. As an example of the utility of the transformation, it is used to demonstrate the existence of a quantum phase transition in a Hubbard-like model on a quasi-one- dimensional two-leg ladder.
Inelastic light scattering from electrons is a symmetry-selective probe of the charge dynamics within correlated materials. Many measurements have been made on correlated insulators, and recent exact solutions in large dimensions explain a number of anomalous features found in experiments. Here we focus on the correlated metal, as described by the Hubbard model away from half filling. We can determine the B1g Raman response and the inelastic X-ray scattering along the Brillouin zone diagonal exactly in the large dimensional limit. We find a number of interesting features in the light scatterin…
We consider a Hubbard model with occupation dependent hopping integrals. Using the Hartree-Fock (H-F) approximation and the new Green function approach with inter-site kinetic averages included, we analyze the influence of the correlated hopping on ferromagnetic ordering. The influence of correlated hopping on the nonlocal quasiparticle energies and corresponding k-dependent spectral weights is included. In addition we obtain the shift of the spin bands which is a major factor in creating spontaneous ferromagnetism. At some parameters of the model the correlated hopping effect is strong enough…
The problem of stability of saturated and non-saturated ferromagnetism in the Hubbard model is considered in terms of the one-particle Green's functions. Approximations by Edwards and Hertz and some versions of the self-consistent approximations based on the 1/z-expansion are considered. The account of longitudinal fluctuations turns out to be essential for description of the non-saturated state. The corresponding pictures of density of states are obtained. "Kondo" density-of-states singularities owing to spin-flip processes are analyzed. The critical electron concentrations for instabilities …
A one-dimensional model of interacting electrons with on-site $U$, nearest-neighbor $V$, and correlated-hopping interaction $T^{\ast}$ is studied at half-filling using the continuum-limit field theory approach. The ground state phase diagram is obtained for a wide range of coupling constants. In addition to the insulating spin- and charge-density wave phases for large $U$ and $V$, respectively, we identify bond-located ordered phases corresponding to an enhanced Peierls instability in the system for $T^\ast>0$, $|U-2V|<8T^\ast/π$ and to a staggered magnetization located on bonds between sites …
We present ab initio results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with the full-potential augmented plane wave+local orbitals method using the frozen phonon approach. It is found that the Γ-point phonons with the strongest electron-phonon interaction are the A{2u} modes with 236 cm^{-1}, 131 cm^{-1} and 476 cm^{-1}. To take effect of strong electron on-site interaction into account we use generalized tight-binding method that results …
We present a microscopic description of molecular magnets by the multi-orbital Hubbard model, which includes the correlated hopping term, i.e. the dependence of electron hopping amplitude between orbitals on the degree of their occupancy. In the limit of large Coulomb on-site interaction, we derived the spin Hamiltonian using the perturbation theory. The magnetic coupling constant between two ions we determined in two different ways: a)from the expression obtained in the perturbation calculus and b)from the analysis of distances between the lowest levels of the energy spectrum obtained by the …
We derive an efficient method for treating renormalization contributions at two-loop level within the functional renormalization group in the one-particle irreducible formalism for fermions. It is based on a decomposition of the two-particle vertex in charge, magnetic and pairing channels. The method treats single-particle and collective excitations in all channels on equal footing, allows for the description of symmetry-breaking and captures collective mode fluctuation physics in the infrared. As a first application, we study the superfluid ground state of the two-dimensional attractive Hubba…
In the present work ferromagnetic ordering in the Hubbard model generalized by taking into account the inter-atomic exchange interaction and correlated hopping in partially filled narrow band is considered. In the case of weak electron-electron interaction the ground state energy and condition of ferromagnetic state realization are found using the Green function technique. The obtained results indicate the important role of correlated hopping.
Photoinduced carrier dynamics in a correlated electron system on a coupled two-leg ladder lattice are studied. The two-leg ladder Hubbard model is analyzed by utilizing the exact diagonalization method based on the Lanczos algorithm in finite size clusters. In order to reveal the transient carrier dynamics after photoirradiation, we calculate the low-energy components of the hole kinetic energy, the pair-field correlation function, the optical conductivity spectra and others. It is shown that the photoinduced metallic-like state appears in a half filled Mott insulating state, while the low-ene…
We overview the EDABI method developed recently and combining the exact diagonalization and ab initio aspects of electron states in correlated systems and apply it to nanoscopic systems. In particular, we discuss the localization-delocalization transition for the electrons that corresponds to the Mott-Hubbard transition in bulk systems. We show, that, the statistical distribution function for electrons in a nanochain evolves from the Fermi-Dirac-like to the Luttinger-liquid-like with the increasing interatomic distance. The concept of Hubbard subbands is introduced to nanoclusters, and corresp…
