Special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of the mean field states obtained, is able to predict some of the basic properties of this material, such as its insulator character and the antiferromagnetic order. The natural appearance of pseudogaps in some states of this compound is also indicated by another of the HF states obtained. These surprising results follow after eliminating spin and crystal symmetry restrictions which are usually imposed on the single particle HF orbitals, by means of employing a rotational invariant formulation of the HF scheme which was originally introduced by Dirac. Therefore, it is exemplified how, up to now being considered strong correlation effects, can be described by improving the HF solution of the physical systems. In other words, defining the correlation effects as such ones shown by the physical system and which are not predicted by the best HF (lowest energy) solution, allows to explain currently assumed as strong correlation properties, as simple mean field ones. The discussion also helps to clarify the role of the antiferromagnetism and pseudogaps in the physics of the HTSC materials and indicates a promising way to start conciliating the Mott and Slater pictures for the description of the transition metal oxides and other strongly correlated electron systems.
We generalize the concept of vortex phase in a type II superconductor to textured phases, where certain phases can persist over an extended range of perturbations by confining competing phases on topological defects (the vortices in a superconductor). We apply this model to the pseudogap phase in cuprates, where the relevant topological defects are the antiphase domain walls of an underlying antiferromagnetic (AFM) order. We demonstrate that this model can describe many key features of intertwined orders in cuprates, and most importantly provide the first clear evidence for the Mott-Slater tra…
With optical spectroscopy we provide evidence that the insulator-metal transition in Sr$_2$Ir$_{1-x}$Rh$_{x}$O$_{4}$ occurs close to a crossover from the Mott- to the Slater-type. The Mott-gap at $x = 0$ persists to high temperature and evolves without an anomaly across the Néel temperature, $T_N$. Upon Rh-doping, it collapses rather rapidly and vanishes around $x = 0.055$. Notably, just as the Mott-gap vanishes yet another gap appears that is of the Slater-type and develops right below $T_N$. This Slater-gap is only partial and is accompanied by a reduced scattering rate of the remaining free…
We study antiferromagnetism and single-particle properties in the two-dimensional half-filled Hubbard model at low temperature. Collective spin fluctuations are governed by a non-linear sigma model that we derive from the Hubbard model for any value of the Coulomb repulsion. As the Coulomb repulsion increases, the ground state progressively evolves from a Slater to a Mott-Heisenberg antiferromagnet. At finite temperature, we find a metal-insulator transition between a pseudogap phase at weak coupling and a Mott-Hubbard insulator at strong coupling.
To examine the insulating mechanism of 5$d$ transition metal oxide Sr$_2$IrO$_4$, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational Monte Carlo method, we find that the insulating state appearing in the ground state phase diagram for one hole per site varies from a weakly correlated to a strongly correlated antiferromagnetic (AF) state with increasing Coulomb interactions. This crossover is characterized by the different energy gain mechanisms of the AF insulating state, i.e., from an int…
This is extended version of a previously submitted paper, in which special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of the mean field states obtained, is able to predict some of the basic properties of this material, such as its insulator character and the antiferromagnetic order. The natural appearance of pseudogaps in some states of this compound is also indicated by another of the HF states obtained. These surprising results follow after eliminating spin and crystal symme…
We report on the epitaxial strain-driven electronic and antiferromagnetic modulations of a pseudospin-half square lattice realized in superlattices of (SrIrO3)1/(SrTiO3)1. With increasing compressive strain, we find the low-temperature insulating behavior to be strongly suppressed with a corresponding systematic reduction of both the Neel temperature and the staggered moment. However, despite such a suppression, the system remains weakly insulating above the Neel transition. The emergence of metallicity is observed under large compressive strain but only at temperatures far above the Néel tran…
We have investigated temperature-dependent electronic structures of Na2IrO3 to unravel its insulating nature. Employing the combined scheme of the density-functional theory (DFT) and the dynamical mean-field theory (DMFT), we have shown that the insulating state persists even above the Neel temperature (T_{N}), which reveals that Na2IrO3 is classified into a Mott-type insulator. The measured photoemission spectrum in the paramagnetic (PM) state is well described by the electronic structure obtained from the DFT+DMFT for the insulating state above T_{N}. The analysis of optical conductivity, ho…
We propose a new approach to understand the origin of the pseudogap in the cuprates, in terms of bosonic entropy. The near-simultaneous softening of a large number of different $q$-bosons yields an extended range of short-range order, wherein the growth of magnetic correlations with decreasing temperature $T$ is anomalously slow. These entropic effects cause the spectral weight associated with the Van Hove singularity (VHS) to shift rapidly and nearly linearly toward half filling at higher $T$, consistent with a picture of the VHS driving the pseudogap transition at a temperature $\sim T^*$. A…
We perform large scale projector determinant quantum Monte-Carlo simulations to study the insulating states of the half-filled SU(6) Hubbard model on the square lattice. The transition from the antiferromagnetic state to the valence bond solid state occurs as increasing the Hubbard $U$. In contrast, in the SU(2) and SU(4) cases antiferromagnetism persists throughout the entire interaction range. In the SU(6) case, antiferromagnetism starts to develop in the weak interacting regime based on the Slater mechanism of Fermi surface nesting. As $U$ passes a crossover value $U^*/t\approx 9$, the sing…
We present a temperature-dependent x-ray absorption (XAS) and resonant elastic x-ray scattering (REXS) study of the metal-insulator transition (MIT) in Sr3(Ru1-xMnx)2O7. The XAS results reveal that the MIT drives the onset of local antiferromagnetic correlations around the Mn impurities, a precursor of the long-range antiferromagnetism detected by REXS at T_order<T_MIT. This establishes that the MIT is of the Mott-type (electronic correlations) as opposed to Slater-type (magnetic order). While this behavior is induced by Mn impurities, the (1/4,1/4,0) order exists for a wide range of Mn concen…
We supplement (and critically overview) the existing extensive analysis of antiferromagnetic solution for the Hubbard model with a detailed discussion of two specific features, namely (i) the evolution of the magnetic (Slater) gap (here renormalized by the electronic correlations) into the Mott-Hubbard or atomic gap, and (ii) a rather weak renormalization of the effective mass by the correlations in the half-filled-band case, which contrasts with that for the paramagnetic case. The mass remains strongly enhanced in the non-half-filled-band case. We also stress the difference between magnetic a…
Using spin-assisted ab-initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e. lanthanum-iron and lanthanum-titanium oxides. In particular, we report that the charge transfer induced by the interfacial electronic reconstruction stabilises a high spin ferrous Fe2+ state. We provide a pathway to control the strength of correlation in this electronic state by tuning the epitaxial strain, yielding a manifold of quantum electronic phases, i.e. Mott-Hubbard, charge transfer and Slater insulating states. Furthermore we report tha…
Despite decades of experimental and theoretical efforts, the origin of metal-insulator transitions (MIT) in strongly-correlated materials is one of the main longstanding problems in condensed matter physics. An archetypal example is V2O3, where electronic, structural and magnetic phase transitions occur simultaneously. This remarkable concomitance makes the understanding of the origin of the MIT a challenge due to the many degrees of freedom at play. In this work, we demonstrate that magnetism plays the key dominant role. By acting on the magnetic degree of freedom, we reveal an anomalous beha…
Thermal Signatures of the Slater-Mott Crossover in the Hubbard Model: From Double Occupancy to Antiferromagnetic Correlation Length
University of Science and Technology of China（中国科学技术大学）；Institute of Modern Physics, Northwest University（西北大学现代物理研究所）；Hefei National Laboratory for Physical Sciences at Microscale（合肥微尺度物质科学国家研究中心）；Hefei National Laboratory（合肥国家实验室）；Shaanxi Key Laboratory for Theoretical Physics Frontiers（陕西省理论物理前沿重点实验室）；Fundamental Discipline Research Center for Quantum Science and Technology of Shaanxi Province（陕西省量子科学与技术基础学科研究中心）
We present an angle-resolved photoemission study of the electronic structure of the three-dimensional pyrochlore iridate Nd2Ir2O7 through its magnetic metal-insulator transition. Our data reveal that metallic Nd2Ir2O7 has a quadratic band, touching the Fermi level at the Gamma point, similarly to that of Pr2Ir2O7. The Fermi node state is, therefore, a common feature of the metallic phase of the pyrochlore iridates. Upon cooling below the transition temperature, this compound exhibits a gap opening with an energy shift of quasiparticle peaks like a band gap insulator. The quasiparticle peaks ar…
We consider the one-band Hubbard model on the square lattice by using variational and Green's function Monte Carlo methods, where the variational states contain Jastrow and backflow correlations on top of an uncorrelated wave function that includes BCS pairing and magnetic order. At half filling, where the ground state is antiferromagnetically ordered for any value of the on-site interaction $U$, we can identify a hidden critical point $U_{\rm Mott}$, above which a finite BCS pairing is stabilized in the wave function. The existence of this point is reminiscent of the Mott transition in the pa…
We perform a time-resolved optical study of Sr$_2$IrO$_4$ to understand the influence of magnetic ordering on the low energy electronic structure of a strongly spin-orbit coupled $J_{eff}$=1/2 Mott insulator. By studying the recovery dynamics of photo-carriers excited across the Mott gap, we find that upon cooling through the Néel temperature $T_N$ the system evolves continuously from a metal-like phase with fast ($\sim$50 fs) and excitation density independent relaxation dynamics to a gapped phase characterized by slower ($\sim$500 fs) excitation density dependent bimolecular recombination dy…
Metals approaching the Mott insulator generate a new hierarchy in the electronic structure accompanied by a momentum dependent electron differentiation, beyond the Mott-Hubbard, Brinkman-Rice and Slater pictures of the Mott transition. To consider such nonlinear phenomenon, we develop an analytic nonperturbative theory based on operator projections combined with a self-consistent treatment of the low-energy excitations. This reproduces the formation of the Hubbard bands, Mott gap, spin fluctuations, mass divergence, diverging charge compressibility, and strongly renormalized flat and damped di…
Cs$_3$C$_{60}$ in the A15 structure is an antiferromagnet at ambient pressure in contrast with other superconducting trivalent fullerides. Superconductivity is recovered under pressure and reaches the highest critical temperature of the family. Comparing density-functional calculations with generalized gradient approximation to the hybrid functional HSE, which includes a suitable component of exchange, we establish that the antiferromagnetic state of Cs$_3$C$_{60}$ is not due to a Slater mechanism, and it is stabilized by electron correlation. HSE also reproduces the pressure-driven metalizati…
We study the electronic state of the doped Mott-Hubbard insulator within Dynamical Mean Field Theory. The evolution of the finite temperature spectral functions as a function of doping show large redistributions of spectral weight in both antiferromagnetic and paramagnetic phases. In particular, a metallic antiferromagnetic state is obtained with a low frequency Slater-splitted quasiparticle peak coexisting with Hubbard bands. In the high temperature paramagnetic metallic phase, upon reducing doping, the system has a crossover through a ``bad metal'' state characterized by an anomalous shift o…
Studying the antiferromagnetic phase of the Hubbard model by dynamical mean field theory, we observe striking differences with static (Hartree-Fock) mean field: The Slater band is strongly renormalized and spectral weight is transferred to spin-polaron side bands. Already for intermediate values of the interaction $U$ the overall bandwidth is larger than in Hartree-Fock, and the gap is considerably smaller. Such differences survive any renormalization of $U$. Our photoemission experiments for Cr-doped V$_2$O$_3$ show spectra qualitatively well described by dynamical mean field theory.
We present genuine bulk Ir 5d jeff states of layered perovskite iridates obtained by hard-x-ray photoemission spectroscopy (HAXPES) with s- and p-polarized lights. HAXPES spectra of Sr2IrO4 and Ba2IrO4 are well reproduced by the quasi-particle densities of states calculated by the local density approximation with dynamical mean-field theory (LDA+DMFT). It is demonstrated that the insulating nature of the iridates is triggered by antiferromagnetic correlation (Slater type) combined with electron correlation (Mott type). The extremely-low-energy bulk-sensitive photoemission spectroscopy reveals …
We describe a low-temperature approach to the two-dimensional half-filled Hubbard model which allows us to study both antiferromagnetism and single-particle properties. This approach ignores amplitude fluctuations of the antiferromagnetic (AF) order parameter and is valid below a crossover temperature $T_X$ which marks the onset of AF short-range order. Directional fluctuations (spin waves) are described by a non-linear sigma model (NL$σ$M) that we derive from the Hubbard model. At zero temperature and weak coupling, our results are typical of a Slater antiferromagnet. The AF gap is exponentia…
The metal-insulator transition (MIT) is one of the most dramatic manifestations of electron correlations in materials. Various mechanisms producing MITs have been extensively considered, including the Mott (electron localization via Coulomb repulsion), Anderson (localization via disorder) and Peierls (localization via distortion of a periodic 1D lattice). One additional route to a MIT proposed by Slater, in which long-range magnetic order in a three dimensional system drives the MIT, has received relatively little attention. Using neutron and X-ray scattering we show that the MIT in NaOsO3 is …
A three band model containing the essential physics of transition metal oxides with partially filled t_2g shells is solved in the single-site dynamical mean field approximation, using the full rotationally invariant Slater-Kanamori interactions. We compute the metal-Mott insulator phase diagram in the space of chemical potential and interaction strength, determine the response of the different phases to perturbations which break the orbital symmetry, and establish the regimes in which an orbital selective Mott phase occurs. The results are compared to data on titanates, ruthenates, vanadates a…
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…
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 study the ground state of the Hubbard model on a square lattice with two degenerate orbitals per site and at integer fillings as a function of onsite Hubbard repulsion $U$ and Hund's intra-atomic exchange coupling $J$. We use a variational slave-spin mean field (VSSMF) method which allows symmetry broken states to be studied within the computationally less intensive slave-spin mean field formalism, thus making the method more powerful to study strongly correlated electron physics. The results show that at half-filling, the ground state at smaller $U$ is a Slater antiferromagnet (AF) with su…
We study Na2IrO3 by ARPES, optics, and band structure calculations in the local-density approximation (LDA). The weak dispersion of the Ir 5d-t2g manifold highlights the importance of structural distortions and spin-orbit coupling (SO) in driving the system closer to a Mott transition. We detect an insulating gap Δ_gap = 340 meV which, at variance with a Slater-type description, is already open at 300 K and does not show significant temperature dependence even across T_N ~ 15 K. An LDA analysis with the inclusion of SO and Coulomb repulsion U reveals that, while the prodromes of an underlying …
Many important questions for high-$T_c$ cuprates are closely related to the insulating nature of parent compounds. While there has been intensive discussion on this issue, all arguments rely strongly on, or are closely related to, the correlation strength of the materials. Clear understanding has been seriously hampered by the absence of a direct measure of this interaction, traditionally denoted by $U$. Here, we report a first-principles estimation of $U$ for several different types of cuprates. The $U$ values clearly increase as a function of the inverse bond distance between apical oxygen a…
$α$-RuCl$_3$ has been hinted as a spin-orbital-assisted Mott insulator in proximity to a Kitaev spin liquid state. Here we present ARPES measurements on single crystal $α$-RuCl$_3$ in both the pristine and electron-doped states, and combine them with LDA+SOC+U calculations performed for the several low-energy competing magnetically ordered states as well as the paramagnetic state. A large Mott gap is found in the measured band structure of the pristine compound that persists to more than 20 times beyond the magnetic ordering temperature, though the paramagnetic calculation shows almost no gap.…
The Mott-insulating distorted perovskite SmTiO$_3$, doped with a single SrO layer in a quantum-well architecture is studied by the combination of density functional theory with dynamical mean-field theory. A rich correlated electronic structure in line with recent experimental investigations is revealed by the given realistic many-body approach to a large-unit-cell oxide heterostructure. Coexistence of conducting and Mott-insulating TiO$_2$ layers prone to magnetic order gives rise to multi-orbital electronic transport beyond standard Fermi-liquid theory. First hints towards a pseudogap openin…
Former results for a Tight-Binding (TB) model of CuO planes in La2CuO4 are reinterpreted here to underline their wider implications. It is noted that physical systems being appropriately described by the TB model can exhibit the main strongly correlated electron system (SCES) properties, when they are solved in the HF approximation, by also allowing crystal symmetry breaking effects and non-collinear spin orientations of the HF orbitals. It is argued how a simple 2D square lattice system of Coulomb interacting electrons can exhibit insulator gaps and pseudogap states, and quantum phase transit…
Tools of quantum information theory offer a new perspective to characterize phases and phase transitions in interacting many-body quantum systems. The Hubbard model is the archetypal model of such systems and can explain rich phenomena of quantum matter with minimal assumptions. Recent measurements of entanglement-related properties of this model using ultracold atoms in optical lattices hint that entanglement could provide the key to understanding open questions of the doped Hubbard model, including the remarkable properties of the pseudogap phase. These experimental findings call for a theor…
We present a simple scheme to evaluate linear response functions including quantum fluctuation corrections on top of the Gutzwiller approximation. The method is derived for a generic multi-band lattice Hamiltonian without any assumption about the dynamics of the variational correlation parameters that define the Gutzwiller wavefunction, and which thus behave as genuine dynamical degrees of freedom that add on those of the variational uncorrelated Slater determinant. We apply the method to the standard half-filled single-band Hubbard model. We are able to recover known results, but, as by-produ…
High temperature superconductivity was achieved by introducing holes in a parent compound consisting of copper oxide layers separated by spacer layers. It is possible to dope some of the parent compounds with electrons, and their physical properties are bearing some similarities but also significant differences from the hole doped counterparts. Here, we use a recently developed first principles method, to study the electron doped cuprates and elucidate the deep physical reasons why their behavior is so different than the hole doped materials. We find that electron doped compounds are Slater in…
The two-orbital Hubbard-Kanamori model is studied using the strong coupling diagram technique. This approach allows one to take into account the interactions of electrons with spin, charge, and orbital fluctuations of all ranges. It was found that, at low temperatures, the model has four regions of the negative electron compressibility, which can lead to charge inhomogeneities with the assistance of phonons. For half-filling, the phase diagram of the model contains regions of the Mott and Slater insulators, bad-metal, and states with spin-polaron peaks. These sharp peaks at the Fermi level are…
The four-site DCA method of including intersite correlations in the dynamical mean field theory is used to investigate the metal-insulator transition in the Hubbard model. At half filling a gap-opening transition is found to occur as the interaction strength is increased beyond a critical value. The gapped behavior found in the 4-site DCA approximation is shown to be associated with the onset of strong antiferromagnetic and singlet correlations and the transition is found to be potential energy driven. It is thus more accurately described as a Slater phenomenon (induced by strong short ranged …
We provide a complete and detailed characterization of the temperature-dependent response to ac electrical fields of LaTiO3, a Mott-Hubbard insulator close to the metal-insulator transition. We present combined dc, broadband dielectric, mm-wave, and infrared spectra of ac conductivity and dielectric constant, covering an overall frequency range of 17 decades. The dc and dielectric measurements reveal information on the semiconducting charge-transport properties of LaTiO3, indicating the importance of Anderson localization, and on the dielectric response due to ionic polarization. In the infrar…
We study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit coupling is investigated by means of rotational-invariant slave-boson mean-field theory. The evolution from a three-band description towards an anisotropic one-band ($J=1/2$) picture is traced. Single-site and cluster self-energies are used to shed light on competing Slater- and Mott-dominated correlation regimes. We reveal a clear asymmetry between electron and h…
Based on first-principles calculations, we explored the interplay between stacking effect and electron-electron correlation in the layered vdW material of bulk 1T-NbS2 with a 2D charge density wave (CDW) order. Without considering the Coulomb correlation, two energetically favorable out-of-plane stacking configurations are identified: one is a metallic phase with a single-layer stacking pattern, another is a band insulator with a paired-bilayer stacking configuration. Even though the Coulomb correlation is taken into account, the two energetic favorable stacking orders are still far more stabl…
Bilayered Sr3Ru2O7 is an unusual metamagnetic metal with inherently antiferromagnetic (AFM) and ferromagnetic (FM) fluctuations. Partial substitution of Ru by Mn results in the establishment of metal-insulator transition (MIT) at TMIT and AFM ordering at TM in Sr3(Ru1-xMnx)2O7. Using elastic neutron scattering we determined the effect of Mn doping on the magnetic structure and in-plane magnetic correlation lengths in Sr3(Ru1-xMnx)2O7 (x = 0.06 and 0.12). With increasing Mn doping (x) from 0.06 to 0.12 or decreasing temperatures for x=0.12, an evolution from an in-plane short-range to long-rang…
We study the single-orbital Hubbard model on the half-filled decorated honeycomb lattice. In the non-interacting theory at half-filling the Fermi energy lies within a flat band where strong correlations are enhanced. The lattice is highly frustrated. We find a correlation driven first-order metal-insulator transition to two different insulating ground states - a dimer valence bond solid Mott insulator when inter-triangle correlations dominate, and a broken $\mathcal{C}_3$-symmetry antiferromagnet that arises from frustration when intra-triangle correlations dominate. The metal-insulator transi…
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 approxim…
Symmetry breaking transforms strong to normal correlation and false metals to true insulators
Renewable and Sustainable Energy Institute, University of Colorado（科罗拉多大学可再生与可持续能源研究所）；Department of Physics and Engineering Physics, Tulane University（杜兰大学物理与工程物理系）
The influence of spin and charge fluctuations on spectra of the two-dimensional fermionic Hubbard model is considered using the strong coupling diagram technique. Infinite sequences of diagrams containing ladder inserts, which describe the interaction of electrons with these fluctuations, are summed, and obtained equations are self-consistently solved for the ranges of Hubbard repulsions $2t\leq U\leq 10t$, temperatures $0.2t\lesssim T\lesssim t$ and electron concentrations $0.7\lesssim\bar{n}\leq1$ with $t$ the intersite hopping constant. For all considered $U$ the system exhibits a transitio…
Optical conductivity of the metallic pyrochlore iridate Pr$_2$Ir$_2$O$_7$: Influence of spin-orbit coupling and electronic correlations on the electronic structure
