An influence of the localization of itinerant electrons induced by correlated hopping on the electronic charge and heat transport is discussed for the lightly doped Mott insulator phase of the Falicov-Kimball model. The case of strongly reduced hopping amplitude between the sites with occupied f-electron levels, when an additional band of localized d-electron states could appear on the DOS in the Mott gap, is considered. Due to the electron-hole asymmetry and anomalous features on the DOS and transport function induced by correlated hopping, a strong enhancement of the Seebeck coefficient is observed at low temperatures, when the flattened dependence is displayed in a wide temperature range.
We investigate the thermoelectric response of correlated electron systems near the density driven Mott transition using the dynamical mean field theory.
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was discussed in the framework of the slave-boson mean-field approximation and transport quantities were derived by use of the Boltzmann transport equation in the relaxation-time approximation. The results for the optical conductivity are in good agreement with recently published experimental data on (LaTiO$_3)_N$/(SrTiO$_3)_M$ superlattices and allow us to esti…
We give an overview on current status of the theoretical research on Thermoelectricity for correlated materials. We derive the theoretical formulas which become exact at low and high temperature and discuss the intermediate temperature results. In particular, we show that within Dynamical Mean Field Theory the low temperature sign of the thermopower is not necessary the same as in LDA, and that significant non-universality is expected due to strong correlations.
We have measured the thermoelectric power of charge density wave system $o$-TaS$_{3}$ in a wide temperature range between 10 K and 300 K. All features characteristic for charge density wave systems have been observed; strong increase below charge density transition temperature $T_{P}$, peak at $T_{M}\sim$1/2-1/3 $T_{P}$ and change of sign at lower temperatures. These features can be explained by two contributions; free carriers drag by the optical phonons with frequencies close to the density wave gap value in the peak region and above, and hopping of localized carriers of opposite charge to f…
Pressure dependence of the conductivity and thermoelectric power is measured through the Mott transition in the layer organic conductor EtMe3P[Pd(dmit)2]2. The critical behavior of the thermoelectric effect provides a clear and objective determination of the Mott-Hubbard transition during the isothermal pressure sweep. Above the critical end point, the metal-insulator crossing, determined by the thermoelectric effect minimum value, is not found to coincide with the maximum of the derivative of the conductivity as a function of pressure. We show that the critical exponents of the Mott-Hubbard t…
The effect of correlated hopping on the charge and heat transport of strongly correlated particles is studied for the Falicov-Kimball model on the Bethe lattice. Exact solutions for the one particle density of states (DOS) and two particle transport function (the "quasiparticle" scattering time) are derived using dynamical mean field theory. For a wide range of the correlated hopping, the transport function exhibits singularities due to the resonant two-particle contribution, whereas the one particle DOS does not show any anomalous features. By tuning the number of itinerant electrons, so as t…
The dynamical mean-field theory is employed to study the orbital-selective Mott transition (OSMT) of the two-orbital Hubbard model with nearest neighbor hopping and next-nearest neighbor (NNN) hopping. The NNN hopping breaks the particle-hole symmetry at half filling and gives rise to an asymmetric density of states (DOS). Our calculations show that the broken symmetry of DOS benefits the OSMT, where the region of the orbital-selective Mott phase significantly extends with the increasing NNN hopping integral. We also find that Hund's rule coupling promotes OSMT by blocking the orbital fluctuat…
By using a combination of detailed experimental studies and simple theoretical arguments, we identify a novel mechanism characterizing the hopping transport in the Mott insulating phase of Ca$_{2-x}$Sr$_x$RuO$_4$ near the metal-insulator transition. The hopping exponent $α$ shows a systematic evolution from a value of $α=1/2$ deeper in the insulator to the conventional Mott value $α=1/3$ closer to the transition. This behavior, which we argue to be a universal feature of disordered Mott systems close to the metal-insulator transition, is shown to reflect the gradual emergence of disorder-induc…
We study the thermoelectric effect of two-dimensional metals on a square lattice within semiclassical Boltzmann transport theory with particular focus on electron-electron scattering. We compute the electrical conductivity and the Seebeck coefficient as a function of band filling and temperature for generically chosen hopping parameters in a two-dimensional tight-binding model. The Boltzmann equation is solved numerically after computing the full collision integral, taking the angular and radial degrees of freedom into account. These degrees of freedom of the collision integral, neglected in t…
The effect of interorbital hopping on the orbital selective Mottness in a two-band correlation system is investigated by using the dynamical mean-field theory with the Lanczos method as impurity solver. We construct the phase diagram of the two-orbital Hubbard model with interorbital hopping ($t_{12})$, where the orbital selective Mott phases (OSMP) show different evolution trends. We find that the negative interorbital hopping ($t_{12}<0$) can enhance the OSMP regime upon tuning the effective bandwidth ratio. On the contrary, for the cases with positive interorbital hopping ($t_{12}>0$), the …
The effect of correlated hopping on the charge and heat transport is investigated for the Falicov-Kimball model. Exact solutions for the electrical and thermal conductivities and thermoelectric power are obtained within the dynamical mean field theory. The temperature dependences of the transport coefficients are analysed for particular values of correlated hopping which correspond to the significant reconstruction of the density of states and transport function. The cases with strong enhancement of thermoelectric properties are elucidated.
The localization-delocalization transition is at the heart of strong correlation physics. Recently, there is great interest in multiorbital systems where this transition can be restricted to certain orbitals, leading to an orbital-selective Mott phase (OSMP). Theoretically, the OSMP is widely studied for kinetically decoupled orbitals, but the effect of interorbital hopping remains unclear. Here, we show how nonlocal interorbital hopping leads to local hybridization in single-site dynamical mean-field theory (DMFT). Under fairly general circumstances, this implies that, at zero temperature, th…
We report a systematic investigation on the high-temperature thermoelectric response in a typical filling-control Mott transition system La1-xSrxVO3. In the vicinity of the Mott transition, incoherent charge transport appears with increasing temperature and the thermopower undergoes two essential crossovers, asymptotically approaching the limit values expected from the entropy consideration, as known as Heikes formula. By comparison with the results of the dynamical mean field theory, we show that the thermopower in the Mott critical state mainly measures the entropy per charge carrier that de…
The pyrochlore iridate In$_2$Ir$_2$O$_7$ is a strong $J_{\mathrm{eff}} = 1/2$ Mott insulator with frustrated magnetism. Despite the large trigonal crystal field, a small admixture of $J_{\mathrm{eff}} = 3/2$ component in the $J_{\mathrm{eff}} = 1/2$ bands and a small splitting of $J_{\mathrm{eff}} = 3/2$ bands are observed as compared with other pyrochlore iridates A$_2$Ir$_2$O$_7$ (A: trivalent cation). We argue that the reduced inter-site hopping between the $J_{\mathrm{eff}} = 1/2$ and the $J_{\mathrm{eff}} = 3/2$ manifold plays a predominant role in the distinct behavior of In$_2$Ir$_2$O$_…
The universal curve for the crossover from ES to screened Mott hopping is used to explain a reported discrepancy between the hopping conductivity prefactors in the two regimes. The prefactor in the screened Mott hopping regime is shown to vary exponentially with the inverse of the localization length in good agreement with recent experimental results. The constant C associated with ES hopping is shown to be equal to its theoretical value of 6.2.
Femtosecond relaxation of photo-excited quasiparticles in the one dimensional Mott insulator ET-F2TCNQ are measured as a function of external pressure, which is used to tune the electronic structure. By fitting the static optical properties and measuring femtosecond decay times at each pressure value, we correlate the relaxation rates with the electronic bandwidth t and on the intersite correlation energy V. The scaling of relaxation times with microscopic parameters is different than for metals and semiconductors. The competition between localization and delocalization of the Mott-Hubbard exc…
We study the ground state phase diagram of the Anderson-Hubbard model with correlated hopping at half filling in one-dimension. The Hamiltonian has a local Coulomb repulsion $U$ and a disorder potential with local energies randomly distributed in the interval $(-W,+W)$ with equal probability, acting on the singly occupied sites. The hopping process which modifies the number of doubly occupied sites is forbidden. The hopping between nearest-neighbor singly occupied and empty sites or between singly occupied and doubly occupied sites have the same amplitude $t$. We identify three different phase…
Iridate thin films are a prerequisite for any application utilizing their cooperative effects resulting from the interplay of stron spin-orbit coupling and electronic correlations. Here, heteroepitaxial Na2IrO3 thin films with excellent (001) out-of-plane crystalline orientation and well defined in-plane epitaxial relationship are presented on various oxide substrates. Resistivity is dominated by a three-dimensional variable range hopping mechanism in a large temperature range between 300 K and 40 K. Optical experiments show the onset of a small optical gap of about 200 meV and a splitting of …
We have used the Stochastic Series Expansion quantum Monte Carlo method to study interacting hard-core bosons on the square lattice, with pair-hopping processes supplementing the standard single-particle hopping. Such pair hopping arises in effective models for frustrated quantum magnets. Our goal is to investigate the effects of the pair hopping process on the commonly observed superfluid, insulating (Mott), and super-solid ground-state phases in the standard hard-core boson model with various interaction terms. The model is specifically motivated by the observation of finite dispersion of 2-…
We present a theory for charge and heat transport parallel to the interfaces of a multilayer (ML) in which the interfacing gives rise the redistribution of the electronic charges. The ensuing electrical field couples self-consistently to the itinerant electrons, so that the properties of the ML crucially depend on an interplay between the on-site Coulomb forces and the long range electrostatic forces. The ML is described by the Falicov-Kimball model and the self-consistent solution is obtained by iterating simultaneously the DMFT and the Poisson equations. This yields the reconstructed charge …
We investigate the thermoelectric properties of a system near a pressure driven Mott-Hubbard transition. The dependence of the thermopower and the figure of merit on pressure and temperature within a degenerate Hubbard model for integer filling n=1 is calculated using dynamical mean field theory. Quantum Monte Carlo method is used to solve the impurity model. Obtained results can qualitatively explain thermoelectric properties of various strongly correlated materials.
The magnetic properties and Mott transition of the half-filled Hubbard model on the 1/5 depleted square lattice with frustration is studied at zero temperature by the variational cluster approximation. The $(π,π)$ Néel ordering (AF) is stable in a wide region of the phase diagram and almost completely veils the non-magnetic Mott transition for the unfrustrated case. However, AF is severely suppressed by the frustration and even with moderate frustrations the non-magnetic Mott transition takes place in the range where the intra-dimer hoppings are larger than the intra-plaquette hoppings.
The interacting Kane-Mele model with a long-range hopping is studied using analytical method. The original Kane-Mele model is defined on a honeycomb lattice. In the work, we introduce a four-lattice-constant range hopping and the on-site Hubbard interaction into the model and keep its lattice structure unchanged. From the single-particle energy spectrum, we obtain the critical strength of the long-range hopping $t_L$ at which the topological transition occurs in the non-interacting limit of the model and our results show that it is independent of the spin-orbit coupling. After introducing the …
We investigate the magnetic properties and Mott transition in the Hubbard model for weakly coupled chains on the anisotropic triangular lattice. Taking into account 120$^\circ$ Néel, and collinear orderings, the magnetic phase diagram is studied at zero temperature and half-filling by the variational cluster approximation. We found that when the on-site Coulomb repulsion $U$ is relatively large, nonmagnetic insulator, which is a candidate of the spin liquid state, is realized for wide range of the interchain hopping from quasi two-dimensional to almost one-dimensional regime. When the intercha…
The influence of external magnetic field $h$ on a static conductivity of Mott-Hubbard material which is described by model with correlated hopping of electrons has been investigated. By means of canonical transformation the effective Hamiltonian which takes into account strong intra-site Coulomb repulsion and correlated hopping is obtained. Using a variant of generalized Hartree-Fock approximation the single-electron Green function and quasiparticle energy spectrum of the model have been calculated. The static conductivity $σ$ has been calculated as a function of $h$, electron concentration $n…
We study how the electron hopping reduces the Mott-Hubbard band gap in the limit of a large Coulomb interaction U and as a function of the orbital degeneracy N. The results support the conclusion that the hopping contribution grows as roughly \sqrt{N}W, where W is the one-particle band width, but in certain models a crossover to a \sim NW behavior is found for a sufficiently large N.
Metal-insulator transitions are studied within a three-component Falicov-Kimball model which mimics a mixture of one-component and two-component fermionic particles with local repulsive interactions in optical lattices. Within the model the two-component fermionic particles are able to hop in the lattice, while the one-component fermionic particles are localized. The model is studied by using the dynamical mean-field theory with exact diagonalization. Its homogeneous solutions establish Mott transitions for both commensurate and incommensurate fillings between one third and two thirds. At comm…
The single-particle spectral properties near the Mott transition in the two-dimensional Hubbard model with next-nearest-neighbor hopping are investigated by using cluster perturbation theory. Complicated spectral features of this model are simply interpreted, by considering how the next-nearest-neighbor hopping shifts the spectral weights of the two-dimensional Hubbard model. Various anomalous features observed in hole-doped and electron-doped cuprate high-temperature superconductors are explained in a unified manner as properties near the Mott transition in a two-dimensional system whose spec…
A theory for the Hubbard model appropriate in the limit of large U/t, small doping away from half-filling and short-ranged antiferromagnetic spin correlations is presented. Despite the absence of any broken symmetry the Fermi surface takes the form of elliptical hole pockets centered near (pi/2,pi/2) with a volume proportional to the hole concentration. Short range antiferromagnetic correlations render the nearest neighbor hopping almost ineffective so that only second or third nearest neighbor hopping contributes appreciably to the dispersion relation.
We study the Mott transition in a frustrated Hubbard model with next-nearest neighbor hopping at half-filling. The interplay between interaction, dimensionality and geometric frustration closes the one-dimensional Mott gap and gives rise to a metallic phase with Fermi surface pockets. We argue that they emerge as a consequence of remnant one-dimensional Umklapp scattering at the momenta with vanishing interchain hopping matrix elements. In this pseudogap phase, enhanced d-wave pairing correlations are driven by antiferromagnetic fluctuations. Within the adopted cluster dynamical mean-field the…
We study transport properties of the half-filled two-dimensional (2D) Hubbard model with spatially varying interactions, where a pattern of interacting and non-interacting sites is formed. We use Determinantal Quantum Monte Carlo method to calculate the double occupation, effective hopping and Drude weight. These data point to two phase transitions, driven by fermionic correlations. The first is the expected metal to a Mott insulating state. The second one, is an exotic transition from a Mott insulating state to a highly anisotropic metal, that takes place at large values of the fermion-fermio…
We consider variants of the Jaynes-Cummings-Hubbard model of lattice polaritons, taking into account next-nearest-neighbor, diagonal and long-range photon hopping in one and two dimensions. These models are relevant for potential experimental realizations of polariton Mott insulators based on trapped ions or microwave stripline resonators. We obtain the Mott-superfluid phase boundary and calculate excitation spectra in the Mott phase using numerical and analytical methods. Including the additional hopping terms leads to a larger Mott phase in the case of trapped ions, and to a smaller Mott pha…
We consider spin correlations in the one dimensional half filled repulsive Hubbard model. For very large values of the on-site repulsion U the spin correlations are dominated by virtual hopping processes of electrons and are described in terms of a spin-1/2 Heisenberg chain. As U is decreased real hopping processes of electrons become important and eventually dominate the spin response. We discuss the evolution of the dynamical structure factor as a function of U. We comment on the relevance of our results for inelastic neutron scattering experiments on quasi-1D materials.
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied thermoelectric transport in ``strongly correlated'' materials derived by doping Mott insulators, whose insulating behavior without doping results from electron-electron repulsion, rather than from band structure as in semiconductors. Here a unified theory of electrical and thermal transport in the atomic and ``Heikes'' limit is applied to understand recent transport e…
The variational cluster approximation is used to study the isotropic triangular-lattice Hubbard model at half filling, taking into account the nearest-neighbor ($t_1$) and next-nearest-neighbor ($t_2$) hopping parameters for magnetic frustrations. We determine the ground-state phase diagram of the model. In the strong correlation regime, the 120$^\circ$ Néel and stripe ordered phases appear, and a nonmagnetic insulating phase emerges in between. In the intermediate correlation regime, the nonmagnetic insulating phase expands to a wider parameter region, which goes into a paramagnetic metallic …
We derive a general formalism for evaluating the high-frequency limit of the thermoelectric power of strongly correlated materials, which can be straightforwardly implemented in available first principles LDA+DMFT programs. We explore this formalism using model Hamiltonians and we investigate the validity of approximating the static thermoelectric power $S_0$, by its high-temperature limit, $S^*$. We point out that the behaviors of $S^*$ and $S_0$ are qualitatively different for a correlated Fermi liquid near the Mott transition, when the temperature is in the coherent regime. When the tempera…
We examine the effects of quantum fluctuations on a classical spin liquid state in the fully-frustrated honeycomb lattice Bose Hubbard model using quantum Monte Carlo simulations. Frustration is induced explicitly in the model by modulating the sign of the interaction spatially around each lattice hexagon. A superfluid to Mott insulating quantum phase transition can be induced by varying the relative strength of the classical interaction and quantum hopping. In the cases where the interaction has a regular spatial modulation, hopping promotes a phase transition to a symmetry-broken valence-bon…
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…
The possibility of novel behavior at interfaces between strongly and weakly correlated materials has come under increased study recently. In this paper, we use determinant Quantum Monte Carlo to determine the inter-penetration of metallic and Mott insulator physics across an interface in the two dimensional Hubbard Hamiltonian. We quantify the behavior of the density of states at the Fermi level and the short and long range antiferromagnetism as functions of the distance from the interface and with different interaction strength, temperature and hopping across the interface. Induced metallic b…
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 …
Recently Wagner et al. [Phys. Rev. Lett. Vol. 81, P. 3980 (1998)] proposed that Mott's original model be modified to incorporate a hopping barrier which depends on the misorientation between the spins of electrons at the initial and the final states in an elementary process. They further claimed that using the model they can explain the observed scaling behavior-- negative-magnetoresistivity scaling proportional to the Brillouin function $\cal{B}$ in the ferromagnetic state and to ${\cal{B}}^2$ in the paramagnetic state. In this comment we argue that the modification needed for Mott's original…
We have performed a temperature-dependent photoemission study of a NaxCoO2 (x~0.8) epitaxial thin film prepared by the reactive solid-phase epitaxy method. The chemical potential shift as a function of temperature was derived from the Co 3d peak shift, and revealed a crossover from the degenerate Fermion state at low temperatures to the correlated hopping state of Co3+/Co4+ mixed-valence at high temperatures. This suggests that the large thermoelectric power at high temperatures should be considered in the correlated hopping picture.
We consider the dimer Hubbard model within Dynamical Mean Field Theory to study the interplay and competition between Mott and Peierls physics. We describe the various metal-insulator transition lines of the phase diagram and the break down of the different solutions that occur along them. We focus on the specific issue of the debated Mott-Peierls insulator crossover and describe the systematic evolution of the electronic structure across the phase diagram. We found that at low intra-dimer hopping the emerging local magnetic moments can unbind above a characteristic singlet temperature $T^*$. …
We show that in a commensurate bosonic ladder, a quantum phase transition occurs between a Mott insulator and a superfluid when interchain hopping increases. We analyse the properties of such a transition as well as the physical properties of the two phases. We discuss the physical consequences for experimental systems such as Josephson Junction arrays.
We investigate the ground state and quantum dynamics of an interacting bosonic chain with the nonreciprocal hopping. In sharp contrast to its Hermitian counterpart, the ground state can support Mott insulators in systems with noninteger filling due to the competition between nonreciprocal hopping and the on-site interaction. For the quantum dynamics, conservation laws for non-Hermitian systems manifest a stark difference from their Hermitian counterpart. In particular, for any Hermitian operator that commutes with the Hamiltonian operator, its expectation value is guaranteed to be nonconserved…
We show how a lightly doped Mott insulator has hugely enhanced electronic thermal transport at low temperature. It displays universal behavior independent of the interaction strength when the carriers can be treated as nondegenerate fermions and a nonuniversal "crossover" region where the Lorenz number grows to large values, while still maintaining a large thermoelectric figure-of-merit. The electron dynamics are described by the Falicov-Kimball model which is solved for arbitrary large on-site correlation with a dynamical mean-field theory algorithm on a Bethe lattice. We show how these resul…
We study the strong correlation effects in the vicinity of the Mott metal-insulator transition using coupled clean or disordered Hubbard chains with a infinitely large coordinate number $D_{\perp}\to\infty$ in the direction perpendicular to the chains and with a long-range transverse hopping. Strong electron correlation effects are treated partially non-perturbatively with the use of the exact results for the 1D Hubbard model. In the case of clean systems, the thermodynamic and transport quantities which characterize the Mott transition from the Fermi liquid state, such as the specific heat co…
The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator is driven by a combination of charge transfer effects and enhanced correlation effects. Approaching a Mott insulating phase from the metallic side, we show that a dead layer forms at the surface of the solid, where quasiparticle amplitudes are exponentially suppressed. Surface correlation and charge transfer effects can be strongly impacted by changes of th…
We analyze the Bose-Hubbard model of hardcore bosons with nearest neighbor hopping and repulsive interactions on a star lattice using both quantum Monte Carlo simulation and dual vortex theory. We obtain the phase diagram of this model as a function of the chemical potential and the relative strength of hopping and interaction. In the strong interaction regime, we find that the Mott phases of the model at 1/2 and 1/3 fillings, in contrast to their counterparts on square, triangular, and Kagome lattices, are either translationally invariant resonant valence bond (RVB) phases with no density-wav…
The validity of the Luttinger sum rule is investigated within the prototype tight-binding model of interacting fermions in one dimension, i.e., the t-V model including the next-nearest neighbor hopping t' in order to break the particle-hole symmetry. Scaling analysis of finite-system results at half-filling reveals evident breakdown of the sum rule in the regime of large gap at V >> t, while the sum rule appears to recover together with vanishing of the Mott-Hubbard gap.
Beyond Hubbard: the role of correlated hopping interaction in superconductors and quantum dot devices
Institute of Physics, M. Curie-Skłodowska University（玛丽亚·居里-斯克沃多夫斯卡大学物理研究所）；International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences（波兰科学院物理研究所马格托国际研究中心）
