Cluster Dynamical Mean-field Theory Research Articles

First-order metal-to-metal phase transition and non-Fermi-liquid behavior in a two-dimensional Mott insulating layer adsorbed on a metal substrate

The electronic structure of a two-dimensional Mott insulating layer in contact with a semi-infinite metal substrate is studied within cluster dynamical mean field theory. For this purpose, the overlayer forming a square lattice is divided into an array of ($2\ifmmode\times\else\texttimes\fi{}2$)-site clusters in which interatomic electron correlations are taken into account explicitly. In striking contrast to the single-site approximation, where substrate-adsorbate hybridization gives rise to Fermi-liquid properties at low temperature, short-range correlations lead to bad metallicity in a much wider parameter range as a function of temperature and overlayer-substrate coupling strength. The $(\ensuremath{\pi},0)$ component of the self-energy exhibits a finite low-energy scattering rate, which increases with decreasing temperature even when hybridization between overlayer and substrate states is as large as the nearest-neighbor hopping energy within the overlayer. In addition, at moderate overlayer-substrate coupling and in the presence of the second nearest-neighbor hopping interaction, the overlayer undergoes a first-order phase transition between two correlated metallic phases when electron doping is increased by changing the chemical potential. These results suggest that normal metal proximity effects are strongly modified when spatial fluctuations in the overlayer are taken into consideration.

Charge and spin criticality for the continuous Mott transition in a two-dimensional organic conductor

We study the continuous bandwidth-controlled Mott transition in the two-dimensional single-band Hubbard model with a focus on the critical scaling behavior of charge and spin degrees of freedom. Using plaquette cluster dynamical mean-field theory, we find charge and spin criticality consistent with experimental results for organic conductors. In particular, the charge degree of freedom measured via the local density of states at the Fermi level shows a smoother transition than expected for the Ising universality class and in single-site dynamical mean-field theory, revealing the importance of short-ranged nonlocal correlations in two spatial dimensions. The spin criticality measured via the local spin susceptibility agrees quantitatively with nuclear magnetic resonance measurements of the spin-lattice relaxation rate.

Superconducting Phase and Pairing Fluctuations in the Half-Filled Two-Dimensional Hubbard Model

The two-dimensional Hubbard model exhibits superconductivity with d-wave symmetry even at half-filling in the presence of a next-nearest neighbor hopping. Using plaquette cluster dynamical mean-field theory with a continuous-time quantum Monte Carlo impurity solver, we reveal the non-Fermi liquid character of the metallic phase in proximity to the superconducting state. Specifically, the low-frequency scattering rate for momenta near (π, 0) varies nonmonotonically at low temperatures, and the dc conductivity is T linear at elevated temperatures with an upturn upon cooling. Evidence is provided that pairing fluctuations dominate the normal-conducting state even considerably above the superconducting transition temperature.

Correlated Dirac fermions on the honeycomb lattice studied within cluster dynamical mean field theory

The role of non-local Coulomb correlations in the honeycomb lattice is investigated within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. The paramagnetic semi-metal to insulator transition is found to be in excellent agreement with finite-size determinantal Quantum Monte Carlo simulations and with cluster dynamical mean field calculations based on the continuous-time Quantum Monte Carlo approach. As expected, the critical Coulomb energy is much lower than within a local or single-site formulation. Short-range correlations are shown to give rise to a pseudogap and concomitant non-Fermi-liquid behavior within a narrow range below the Mott transition.

Thermodynamics of the 3D Hubbard Model on Approaching the Néel Transition

We study the thermodynamic properties of the 3D Hubbard model for temperatures down to the Néel temperature by using cluster dynamical mean-field theory. In particular, we calculate the energy, entropy, density, double occupancy, and nearest-neighbor spin correlations as a function of chemical potential, temperature, and repulsion strength. To make contact with cold-gas experiments, we also compute properties of the system subject to an external trap in the local density approximation. We find that an entropy per particle S/N ≈ 0.65(6) at U/t = 8 is sufficient to achieve a Néel state in the center of the trap, substantially higher than the entropy required in a homogeneous system. Precursors to antiferromagnetism can clearly be observed in nearest-neighbor spin correlators.

Interacting Dirac fermions on honeycomb lattice

We investigate the interacting Dirac fermions on honeycomb lattice by cluster dynamical mean-field theory (CDMFT) combined with continuous time quantum Monte Carlo simulation (CTQMC). A novel scenario for the semimetal-Mott insulator transition of the interacting Dirac fermions is found beyond the previous DMFT studies. We demonstrate that the non-local spatial correlations play a vital role in the Mott transition on the honeycomb lattice. We also elaborate the experimental protocol to observe this phase transition by the ultracold atoms on optical honeycomb lattice.

Spectral weight of doping-induced states in the two-dimensional Hubbard model

The spectral weight of states induced in the Mott gap via hole doping in the two-dimensional Hubbard model is studied within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. If the cutoff energy is chosen to lie just below the upper Hubbard band, the integrated weight per spin is shown to satisfy $W_+(\delta)\ge\delta$ ($\delta$ denotes the total number of holes), in agreement with model predictions by Eskes {\it et al.} [Phys. Rev. Lett. {\bf 67}, 1035 (1991)]. However, if the cutoff energy is chosen to lie in the range of the pseudogap, $W_+(\delta)$ remains much smaller than $\delta$ and approximately saturates near $\delta\approx 0.2...0.3$. The analysis of recent X-ray absorption spectroscopy data therefore depends crucially on the appropriate definition of the integration window.

Optical conductivity from cluster dynamical mean-field theory: Formalism and application to high-temperature superconductors

The optical conductivity of the one-band Hubbard model is calculated using the ``dynamical cluster approximation'' implementation of dynamical mean-field theory for parameters appropriate to high-temperature copper-oxide superconductors. The calculation includes vertex corrections and the result demonstrates their importance. At densities of one electron per site, an insulating state is found with gap value and above-gap absorption consistent with measurements. As carriers are added the above-gap conductivity rapidly weakens and a three component structure emerges, with a low-frequency ``Drude'' peak, a mid-infrared absorption, and a remnant of the insulating gap. The mid-infrared feature obtained at intermediate dopings is shown to arise from a pseudogap structure in the density of states. On further doping the conductivity evolves to the Drude peak plus weakly frequency dependent tail structure expected for less strongly correlated metals.

Finite-temperature exact diagonalization cluster dynamical mean-field study of the two-dimensional Hubbard model: Pseudogap, non-Fermi-liquid behavior, and particle-hole asymmetry

The effect of doping in the two-dimensional Hubbard model is studied within finite-temperature exact diagonalization combined with cluster dynamical mean-field theory. By employing a mixed basis involving cluster sites and bath molecular orbitals for the projection of the lattice Green's function onto $2\ifmmode\times\else\texttimes\fi{}2$ clusters, a considerably more accurate description of the low-frequency properties of the self-energy is achieved than in a pure site picture. To evaluate the phase diagram, the transition from Fermi-liquid to non-Fermi-liquid behavior for decreasing hole doping is studied as a function of Coulomb energy, next-nearest-neighbor hopping, and temperature. The self-energy component ${\ensuremath{\Sigma}}_{X}$ associated with $X=(\ensuremath{\pi},0)$ is shown to develop a collective mode above ${E}_{F}$, whose energy and strength exhibits a distinct dispersion with doping. This low-energy excitation gives rise to non-Fermi-liquid behavior as the hole doping decreases below a critical value ${\ensuremath{\delta}}_{c}$, and to an increasing particle-hole asymmetry, in agreement with recent photoemission data. This behavior is consistent with the removal of spectral weight from electron states above ${E}_{F}$ and the opening of a pseudogap, which increases with decreasing doping. The phase diagram reveals that ${\ensuremath{\delta}}_{c}\ensuremath{\approx}0.15\dots{}0.20$ for various system parameters. For electron doping, the collective mode of ${\ensuremath{\Sigma}}_{X}(\ensuremath{\omega})$ and the concomitant pseudogap are located below the Fermi energy, which is consistent with the removal of spectral weight from the hole states just below ${E}_{F}$. The critical doping, which marks the onset of non-Fermi-liquid behavior, is systematically smaller than for hole doping.

Doping-driven evolution of the superconducting state from a doped Mott insulator: Cluster dynamical mean-field theory

High-temperature superconductors at zero doping can be considered strongly correlated two-dimensional Mott insulators. The understanding of the connection between the superconductor and the Mott insulator hits at the heart of the high-temperature superconducting mechanism. In this paper we investigate the zero-temperature doping-driven evolution of a superconductor towards the Mott insulator in a two dimensional electron model, relevant for high temperature superconductivity. To this purpose we use a cluster extension of dynamical mean field theory. Our results show that a standard (BCS) d-wave superconductor, realized at high doping, is driven into the Mott insulator via an intermediate state displaying non-standard physical properties. By restoring the translational invariance of the lattice, we give an interpretation of these findings in momentum space. In particular, we show that at a finite doping a strong momentum-space differentiation takes place: non-Fermi liquid and insulating-like (pseudogap) character rises in some regions (anti-nodes), while Fermi liquid quasiparticles survive in other regions (nodes) of momentum space. We describe the consequence of these happenings on the spectral properties, stressing in particular the behavior of the superconducting gap, which reveals two distinct nodal and antinodal energy scales as a function of doping. We propose a description of the evolution of the electronic structure while approaching the Mott transition and compare our results with tunneling experiments, photoemission and magnetotransport on cuprate materials.

Metal-insulator transition in cluster dynamical mean field theory: Intersite correlation, cluster size, interaction strength, and the location of the transition line

To gain insight into the physics of the metal insulator transition and the effectiveness of cluster dynamical mean field theory (DMFT) we have used one, two and four site dynamical mean field theory to solve a polaron model of electrons coupled to a classical phonon field. The cluster size dependence of the metal to polaronic insulator phase boundary is determined along with electron spectral functions and cluster correlation functions. Pronounced cluster size effects start to occur in the intermediate coupling region in which the cluster calculation leads to a gap and the single-site approximation does not. Differences (in particular a sharper band edge) persist in the strong coupling regime. A partial density of states is defined encoding a generalized nesting property of the band structure; variations in this density of states account for differences between the dynamical cluster approximation and the cellular-DMFT implementations of cluster DMFT, and for differences in behavior between the single band models appropriate for cuprates and the multiband models appropriate for manganites. A pole or strong resonance in the self energy is associated with insulating states; the momentum dependence of the pole is found to distinguish between Slater-like and Mott-like mechanisms for metal insulator transition. Implications for the theoretical treatment of doped manganites are discussed.

Mott transition in two-dimensional frustrated compounds

The phase diagrams of isotropic and anisotropic triangular lattices with local Coulomb interactions are evaluated within cluster dynamical mean field theory. As a result of partial geometric frustration in the anisotropic lattice, short range correlations are shown to give rise to reentrant behavior which is absent in the fully frustrated isotropic limit. The qualitative features of the phase diagrams including the critical temperatures are in good agreement with experimental data for the layered organic charge transfer salts kappa-(BEDT-TTF)_2Cu[N(CN)_2]Cl and kappa-(BEDT-TTF)_2Cu_2(CN)_3.

Cluster Dynamical Mean Field Theory of the Mott Transition

We address the nature of the Mott transition in the Hubbard model at half-filling using cluster dynamical mean field theory (DMFT). We compare cluster-DMFT results with those of single-site DMFT. We show that inclusion of the short-range correlations on top of the on-site correlations does not change the order of the transition between the paramagnetic metal and the paramagnetic Mott insulator, which remains first order. However, the short range correlations reduce substantially the critical U and modify the shape of the transition lines. Moreover, they lead to very different physical properties of the metallic and insulating phases near the transition point. Approaching the transition from the metallic side, we find an anomalous metallic state with very low coherence scale. The insulating state is characterized by the narrow Mott gap with pronounced peaks at the gap edge.

Correlation effects in the electronic structure of theMn4molecular magnet

We present joint theoretical-experimental study of correlation effects in the electronic structure of ${(\mathrm{py}\mathrm{H})}_{3}[{\mathrm{Mn}}_{4}{\mathrm{O}}_{3}{\mathrm{Cl}}_{7}{(\mathrm{O}\mathrm{Ac})}_{3}]\ensuremath{\cdot}2\mathrm{Me}\mathrm{C}\mathrm{N}$ molecular magnet $({\mathrm{Mn}}_{4})$. Describing the many-body effects by cluster dynamical mean-field theory, we find that ${\mathrm{Mn}}_{4}$ is predominantly a Hubbard insulator with strong electron correlations. The calculated electron gap $(1.8\phantom{\rule{0.3em}{0ex}}\mathrm{eV})$ agrees well with the results of optical conductivity measurements, while other methods, which neglect many-body effects or treat them in a simplified manner, do not provide such an agreement. Strong electron correlations in ${\mathrm{Mn}}_{4}$ may have important implications for possible future applications.

Cellular dynamical mean-field theory of the periodic Anderson model

We develop a cluster dynamical mean field theory of the periodic Anderson model in three dimensions, taking a cluster of two sites as a basic reference frame. The mean field theory displays the basic features of the Doniach phase diagram: a paramagnetic Fermi liquid state, an antiferromagnetic state and a transition between them. In contrast with spin density wave theories, the transition is accompanied by a large increase of the effective mass everywhere on the Fermi surface and a substantial change of the Fermi surface shape across the transition. To understand the nature and the origin of the phases near the transition, we investigate the paramagnetic solution underlying the antiferromagnetic state, and identify the transition as a point where the $f$ electrons decouple from the conduction electrons undergoing an orbitally selective Mott transition. This point turns out to be intimately related to the two impurity Kondo model quantum critical point. In this regime, non local correlations become important and result in significant changes in the photoemission spectra and the de Haas-van Alphen frequencies. The transition involves considerable $f$ spectral weight transfer from the Fermi level to its immediate vicinity, rather than to the Hubbard bands as in single site DMFT.

Cluster dynamical mean-field calculations for TiOCl

Based on a combination of cluster dynamical mean field theory (DMFT) and density functional calculations, we calculated the angle-integrated spectral density in the layered s=1/2 quantum magnet TiOCl. The agreement with recent photoemission and oxygen K-edge x-ray absorption spectroscopy experiments is found to be good. The improvement achieved with this calculation with respect to previous single-site DMFT calculations is an indication of the correlated nature and low-dimensionality of TiOCl.

Strongly correlated superconductivity: A plaquette dynamical mean-field theory study

We use cluster dynamical mean-field theory to study the simplest models of correlated electrons, the Hubbard model and the $t\text{\ensuremath{-}}J$ model. We use a plaquette embedded in a medium as a reference frame to compute and interpret the physical properties of these models. We study various observables such as electronic lifetimes, one electron spectra, optical conductivities, superconducting stiffness, and the spin response in both the normal and the superconducting state in terms of correlation functions of the embedded cluster. We find that the shortest electron lifetime occurs near optimal doping where the superconducting critical temperature is maximal. A second critical doping connected to the change of topology of the Fermi surface is also identified. The mean-field theory provides a simple physical picture of three doping regimes, the underdoped, the overdoped, and the optimally doped regime, in terms of the physics of the quantum plaquette impurity model. We compare the plaquette dynamical mean-field theory results with earlier resonating valence bond mean-field theories, noting the improved description of the momentum space anisotropy of the normal state properties and the doping dependence of the coefficient of the linear temperature dependence of the superfluid density in the superconducting state.

Fictive-impurity approach to dynamical mean-field theory: A strong-coupling investigation

Quantum Monte Carlo and semiclassical methods are used to solve two- and four-site cluster dynamical mean-field approximations to the square-lattice Hubbard model at half filling and strong coupling. The dyanmical cluster approximation, cluster dynamical mean-field theory, and fictive-impurity approaches are compared. The energy, spin correlation function, phase boundary, and electron spectral function are computed and compared to available exact results. The comparision permits a quantitative assessment of the ability of the different methods to capture the effects of intersite spin correlations. Two real-space methods and one momentum-space representation are investigated. One of the two real-space methods is found to be significantly worse: in it, convergence to the correct results is found to be slow and, for the spectral function, nonuniform in frequency, with unphysical midgap states appearing. Analytical arguments are presented showing that the discrepancy arises because the method does not respect the pole structure of the self-energy of the insulator. Of the other two methods, the momentum-space representation is found to provide the better approximation to the intersite terms in the energy but neither approximation is particularly acccurate and the convergence of the momentum-space method is not uniform. A few remarks on numerical methods are made.

Band insulator to Mott insulator transition in a bilayer Hubbard model

The ground state phase diagram of the half-filled repulsive Hubbard model in a bilayer is investigated using cluster dynamical mean field theory. For weak to intermediate values of Coulomb repulsion $U$, the system undergoes a transition from a Mott insulating phase to a metallic phase and then onto a band insulating phase as the interlayer hopping is increased. In the strong coupling case, the model exhibits a direct crossover from a Mott insulating phase to a band insulating phase. These results are robust with respect to the presence or absence of magnetic order.

Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base

We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at the heart of the cluster Dynamical Mean-Field methods, and to realistic multiplet structure of a correlated atom, which will allow a high precision study of actinide and lanthanide based compounds with the combination of the Dynamical Mean-Field theory and band structure methods. The approach is applied to both, the two dimensional Hubbard and t-J model within Cellular Dynamical Mean Field method. The efficient implementation of the new algorithm, which we describe in detail, allows us to study coherence of the system at low temperature from the underdoped to overdoped regime. We show that the point of maximal superconducting transition temperature coincides with the point of maximum scattering rate although this optimal doped point appears at different electron densities in the two models. The power of the method is further demonstrated on the example of the Kondo volume collapse transition in Cerium. The valence histogram of the DMFT solution is presented showing the importance of the multiplet splitting of the atomic states.