Direct analytic continuation of the self energy is used to determine the effect of antiferromagnetic ordering on the spectral function and optical conductivity of a Mott insulator. Comparison of several methods shows that the most robust estimation of the gap value is obtained by use of the real part of the continued self energy in the quasiparticle equation within the single-site dynamical mean field theory of the two dimensional square lattice Hubbard model, where for U slightly greater than the Mott critical value, antiferromagnetism increases the gap by about 80%.
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.
We study the Mott transition, antiferromagnetism and superconductivity in layered organic conductors using Cellular Dynamical Mean Field Theory for the frustrated Hubbard model. A d-wave superconducting phase appears between an antiferromagnetic insulator and a metal for $t^{\prime}/t=0.3-0.7 $, or between a nonmagnetic Mott insulator (spin liquid) and a metal for $t^{\prime}/t\geq 0.8$, in agreement with experiments on layered organic conductors including $κ$-(ET)$_{2}$Cu$_{2}$(CN)$_{3}$. These phases are separated by a strong first order transition. The phase diagram gives much insight into …
Neutron scattering measurements have demonstrated that the heavily Cu-doped NaFe$_{1-x}$Cu$_{x}$As compound behaves like a Mott insulator exhibiting both real space Fe-Cu stripes, as well as antiferromagnetism below a Néel temperature for $x\lesssim 0.5$. We have investigated evolution of structural and magnetic ordering using $^{23}$Na and $^{75}$As NMR for single crystals ($x$ = 0.39 and 0.48), confirming antiferromagnetism in the form of magnetic stripes. We show that end-chain defects in these stripes are the principal source of magnetic disorder and are responsible for cluster spin-glass …
Based on the density functional theory and our new model Hamiltonian, we have studied the basal-plane antiferromagnetism in the novel Jeff=1/2 Mott insulator Ba2IrO4. By comparing the magnetic properties of the bulk Ba2IrO4 with those of the single-layer Ba2IrO4, we demonstrate unambiguously that the basal-plane antiferromagnetism is caused by the intralyer magnetic interactions rather than by the previously proposed interlayer ones. In order to reveal the origin of the basal-plane antiferromagnetism, we propose a new model Hamiltonian by adding the single ion anisotropy and pseudo-quadrupole …
In this paper I report evidence that the antiferromagnetic and insulating ground state of MnO is caused by a nonadiabatic atomic-like motion as it is evidently the case in NiO. In addition, I show that the experimental findings of Goodwin et al. [Phys. Rev. Lett. (2006), 96,~047209] corroborate my suggestion that the rhombohedral-like distortion in antiferromagnetic MnO as well as in antiferromagnetic NiO is an inner distortion of the monoclinic base-centered Bravais lattice of the antiferromagnetic phases.
We report on a new electromagnetic phenomenon that emerges in Mott insulators, i.e., materials that do not conduct electricity because of strong electronic Coulomb repulsion. The phenomenon manifests as antiferromagnetic ordering due to orbital electric currents which are spontaneously generated from the coupling between spin currents and an external homogenous magnetic field. This novel spin-charge current effect provides the mechanism to detect the so far elusive spin currents by means of unpolarized neutron scattering, nuclear magnetic resonance or muon spectroscopy. We illustrate this mech…
We propose a class of wave functions that provide a unified description of antiferromagnetism and d-wave superconductivity in (doped) Mott insulators. The wave function has a Jastrow form and prohibits double occupancies. In the absence of holes, the wave function describes antiferromagnetism accurately. Off diagonal long range order develops at finite doping and the superconducting order parameter has d-wave symmetry. We also show how nodal quasiparticles and neutral spin excitations can be constructed from this wave function.
Interplay between the Mott transition and the multicritical phenomenon of d-wave superconductivity (SC) and antiferromagnetism (AF) is studied theoretically. We describe the Mott transition, which is analogous to a liquid-gas phase transition, in terms of an Ising-type order parameter $η$. We reveal possible mean-field phase diagrams produced by this interplay. Renormalization group analysis up to one-loop order gives flows of coupling constants, which in most cases lead to fluctuation-induced first-order phase transitions even when the SO(5) symmetry exists betwen the SC and AF. Behaviors of …
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…
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…
The antiferromagnetic structure of Sr3Ir2O7, the bilayer analogue of a spin-orbital Mott insulator Sr2IrO4, was revealed by resonant magnetic x-ray diffraction. Contrasting intensities of the magnetic diffraction at the Ir LIII and LII edges show a Jeff=1/2 character of the magnetic moment as is argued in Sr2IrO4. The magnitude of moment, however, was found to be smaller than that of Sr2IrO4 by a factor of 5-6, implying that Sr3Ir2O7 is no longer a Mott insulator but a weak antiferromagnet. An evident change of the temperature dependence of the resistivity at TN, from almost temperature-indepe…
The phase diagram of the layered organic superconductor $κ$-(ET)$_{2}$Cu[N(CN)$_{2}$]Cl has been accurately measured from a combination of $^{1}$H NMR and AC susceptibility techniques under helium gas pressure. The domains of stability of antiferromagnetic and superconducting long-range orders in the pressure {\it vs} temperature plane have been determined. Both phases overlap through a first-order boundary that separates two regions of inhomogeneous phase coexistence. The boundary curve is found to merge with another first order line related to the metal-insulator transition in the paramagnet…
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…
Proximity to a Mott insulating phase is likely to be an important physical ingredient of a theory that aims to describe high-temperature superconductivity in the cuprates. Quantum cluster methods are well suited to describe the Mott phase. Hence, as a step towards a quantitative theory of the competition between antiferromagnetism (AFM) and d-wave superconductivity (SC) in the cuprates, we use Cellular Dynamical Mean Field Theory to compute zero temperature properties of the two-dimensional square lattice Hubbard model. The d-wave order parameter is found to scale like the superexchange coupli…
High temperature copper-oxide-based superconductivity is obtained by adding carriers to insulating "parent compounds". It is widely believed the parent compounds are "Mott" insulators, in which the lack of conduction arises from anomalously strong electron-electron repulsion, and that the unusual properties of Mott insulators are responsible for high temperature superconductivity. This paper presents a comparison of optical conductivity measurements and theoretical calculations which challenges this belief. The analysis indicates that the correlation strength in the cuprates is not as strong a…
We report density functional theory calculations for the parent compound LaOFeAs of the newly discovered 26K Fe-based superconductor LaO$_{1-x}$F$_x$FeAs. We find that the ground state is an ordered antiferromagnet, with staggered moment about 2.3$μ_B$, on the border with the Mott insulating state. We fit the bands crossing the Fermi surface, derived from Fe and As, to a tight-binding Hamiltonian using maximally localized Wannier functions on Fe 3d and As 4p orbitals. The model Hamiltonian accurately describes the Fermi surface obtained via first-principles calculations. Due to the evident pro…
1T-TaS$_2$ is a prototypical charge-density-wave (CDW) system with a Mott insulating ground state. Usually, a Mott insulator is accompanied by an antiferromagnetic state. However, the antiferromagnetic order had never been observed in 1T-TaS$_2$. Here, we report the stabilization of the antiferromagnetic order by the intercalation of a small amount of Fe into the van der Waals gap of 1T-TaS$_2$, i.e. forming 1T-Fe$_{0.05}$TaS$_2$. Upon cooling from 300~K, the electrical resistivity increases with a decreasing temperature before reaching a maximum value at around 15~K, which is close to the Nee…
Superfluid stiffness $ρ_s$ is a defining characteristic of the superconducting state, allowing phase coherence and supercurrent. It is accessible experimentally through the penetration depth. Coexistence of $d$-wave superconductivity with other phases in underdoped cuprates, such as antiferromagnetism (AF) or charge-density waves (CDW), may drastically alter $ρ_s$. To shed light on this physics, the zero-temperature value of $ρ_s=ρ_{zz}$ along the $c$-axis was computed for different values of Hubbard interaction $U$ and different sets of tight-binding parameters describing the high-temperature…
We argue that interesting strongly correlated two-dimensional electron systems can be created by modulation doping near a heterojunction between Mott insulators. Because the dopant atoms are remote from the carrier system, the electronic system will be weakly disordered. We argue that the competition between different ordered states can be engineered by choosing appropriate values for the dopant density and the setback distance of the doping layer. In particular larger setback distances favor two-dimensional antiferromagnetism over ferromagnetism. We estimate some key properties of modulation-…
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…
Copper oxides become superconductors rapidly upon doping with electron holes, suggesting a fundamental pairing instability. The Cooper mechanism explains normal superconductivity as an instability of a fermi-liquid state, but high-temperature superconductors derive from a Mott-insulator normal state, not a fermi liquid. We show that precocity to pair condensation with doping is a natural property of competing antiferromagnetism and d-wave superconductivity on a singly-occupied lattice, thus generalizing the Cooper instability to doped Mott insulators, with significant implications for the high…
We discuss the coexistence of antiferromagnetism and d-wave superconductivity within the so-called statistically-consistent Gutzwiller approximation (SGA) applied to the t-J-U model. In this approach, the averages calculated in a self-consistent manner coincide with those determined variationally. Such consistency is not guaranteed within the standard renormalized mean field theory. With the help of SGA, we show that for the typical value J/|t| = 1/3, coexistence of antiferromagnetism (AF) and superconductivity (SC) appears only for U/|t| > 10.6 and in a very narrow range of doping (δ< 0.006) …
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…
A correlated material in the vicinity of an insulator-metal transition (IMT) exhibits rich phenomenology and variety of interesting phases. A common avenue to induce IMTs in Mott insulators is doping, which inevitably leads to disorder. While disorder is well known to create electronic inhomogeneity, recent theoretical studies have indicated that it may play an unexpected and much more profound role in controlling the properties of Mott systems. Theory predicts that disorder might play a role in driving a Mott insulator across an IMT, with the emergent metallic state hosting a power law suppre…
Layered perovskite iridates realize a rare class of Mott insulators that are predicted to be strongly spin-orbit coupled analogues of the parent state of cuprate high-temperature superconductors. Recent discoveries of pseudogap, magnetic multipolar ordered and possible $d$-wave superconducting phases in doped Sr$_2$IrO$_4$ have reinforced this analogy among the single layer variants. However, unlike the bilayer cuprates, no electronic instabilities have been reported in the doped bilayer iridate Sr$_3$Ir$_2$O$_7$. Here we show that Sr$_3$Ir$_2$O$_7$ realizes a weak Mott state with no cuprate a…
Though most fermionic Mott insulators order at low temperatures, ordering is ancillary to their insulating behaviour. Our emphasis here is on disentangling ordering from the intrinsic strongly correlated physics of a doped half-filled band. To this end, we focus on the 2D Hubbard model. Because the charge gap arises from on-site correlations, we implement a non-perturbative approach which incorporates local physics. Crucial to this method is a self-consistent two-site dynamical cluster expansion which builds in the nearest-neighbour energy scale, $J$. At half-filling, we find that the spectral…
We study experimentally and theoretically the electronic and magnetic properties of two insulating double perovskites that show similar atomic and electronic structure, but different magnetic properties. In magnetization measurements, La2ZnIrO6 displays weak ferromagnetic behavior below 7.5 K whereas La2MgIrO6 shows antiferromagnetic behavior (AFM) below TN = 12 K. Electronic structure calculations find that the weak ferromagnetic behavior observed in La2ZnIrO6 is in fact due to canted antiferromagnetism. The calculations also predict canted antiferromagnetic behavior in La2MgIrO6, but intrigu…
SU(4) dynamical symmetry is shown to imply a no-double-occupancy constraint on the minimal symmetry description of antiferromagnetism and d-wave superconductivity. This implies a maximum doping fraction of 1/4 for cuprates and provides a microscopic critique of the projected SO(5) model. We propose that SU(4) superconductors are representative of a class of compounds that we term non-abelian superconductors. We further suggest that non-abelian superconductors may exist having SU(4) symmetry and therefore cuprate-like dynamics, but without d-wave hybridization.
A new algorithm for analytic continuation of noisy quantum Monte Carlo (QMC) data from the Matsubara domain to real frequencies is proposed. Unlike the widely used maximum-entropy (MaxEnt) procedure, our method is linear with respect to input data and can therefore be applied to off-diagonal components of a thermal Green's function, or to a self-energy function. The latter possibility is used to analyze QMC results for the half-filled single-band Hubbard model on a Bethe lattice at a low temperature. Our method qualitatively resolves peaks near the inner edges of the Hubbard bands in the vicin…
The Quantum Monte Carlo simulations of the ionic Hubbard model on a two-dimensional square lattice at half filling were performed. The method based on the direct-space, proposed by Suzuki and al., Hirsch and al., was used. Cycles of increasing and decreasing values of the Coulomb interaction $ U $ were performed for fixed temperature ($ kT=0.01 $). Results indicate that, at low temperature, the two insulator phases are separated by a metallic phase for weak to intermediate values of the staggered potential $ Δ$. For large Coulomb repulsion the system is in a Mott insulator with an antiferromag…
The competition between antiferromagnetism and hole motion in two-dimensional Mott insulators lies at the heart of a doping-dependent transition from an anomalous metal to a conventional Fermi liquid. Condensed matter experiments suggest charge carriers change their nature within this crossover, but a complete understanding remains elusive. We observe such a crossover in Fermi-Hubbard systems on a cold-atom quantum simulator and reveal the transformation of multi-point correlations between spins and holes upon increasing doping at temperatures around the superexchange energy. Conventional obse…
The nonadiabatic quantum tunneling picture, which may be called the many-body Schwinger-Landau-Zener mechanism, for the dielectric breakdown of Mott insulators in strong electric fields is studied in the one-dimensional Hubbard model. The tunneling probability is calculated by a metod due to Dykhne-Davis-Pechukas with an analytical continuation of the Bethe-ansatz solution for excited states to a non-Hermitian case. A remarkable agreement with the time-dependent density matrix renormalization group result is obtained.
We propose a new class of ground states for doped Mott insulators in the electron second-quantization representation. They are obtained from a bosonic resonating valence bond (RVB) theory of the t-J model. At half filling, the ground state describes spin correlations of the S=1/2 Heisenberg model very accurately. Its spin degrees of freedom are characterized by RVB pairing of spins, the size of which decreases continuously as holes are doped into the system. Charge degrees of freedom emerge upon doping and are described by twisted holes in the RVB background. We show that the twisted holes exh…
Cooperation and competition between the antiferromagnetic, d-wave superconducting and Mott-insulating states are explored for the two-dimensional Hubbard model including nearest and next-nearest-neighbor hoppings at zero temperature. Using the variational cluster approach with clusters of different shapes and sizes up to 10 sites, it is found that the doping-driven transition from a phase with microscopic coexistence of antiferromagnetism and superconductivity to a purely superconducting phase is discontinuous for strong interaction and accompanied by phase separation. At half-filling the syst…
Whether or not anomalies in the thermal conductivity in insulating cuprates can be attributed to antiferromagnetic order and magnons in a 2D Mott insulator remains an intriguing open question. To shed light on this issue, we investigate the thermal conductivity $κ$ and its relationship with the specific heat $c_v$ in the half-filled 2D single-band Hubbard model, using the numerically exact determinant quantum Monte Carlo algorithm and maximum entropy analytic continuation. At low temperatures where the charge degrees of freedom are gapped-out and $c_v$ exhibits a clear magnon peak, we observe …
Layered doped Mott insulators, such as the cuprates, show unusual temperature dependence of the resistivity. Intriguingly, the resistivity perpendicular to the CuO$_2$ planes, $ρ_c(T)$, shows both metallic ($dρ_c/dT > 0$) and semi-conducting ($dρ_c/dT<0$) behavior. We shed light on this puzzle by calculating $ρ_c$ for the two-dimensional Hubbard model within plaquette cellular dynamical mean-field theory and strong-coupling continuous-time quantum Monte Carlo as the impurity solver. The temperature, $T$, and doping, $δ$, dependencies of $ρ_c$ are controlled by the first-order transition betwee…
The nearest-neighbor superexchange-mediated mechanism for d_{x^2-y^2}-wave superconductivity in the one-band Hubbard model faces the challenge that nearest-neighbor Coulomb repulsion can be larger than superexchange. To answer this question, we use cellular dynamical mean-field theory (CDMFT) with a continuous-time quantum Monte Carlo solver to determine the superconducting phase diagram as a function of temperature and doping for on-site repulsion $U=9t$ and nearest-neighbor repulsion $V=0,2t,4t$. In the underdoped regime, $V$ increases the CDMFT superconducting transition temperature $T_c^d$…
Layered organic superconductors of the BEDT family are model systems for the interplay of the Mott transition with superconductivity, magnetic order and frustration. Recent experimental studies on a hole-doped version of BEDT compounds reveal an enhancement of superconductivity and a rapid crossover between two different conducting phases above the superconducting dome. One of these phases is a Fermi liquid, the other not. Using plaquette cellular dynamical mean field theory with state of the art continuous-time quantum Monte Carlo calculations, we study this problem with the two-dimensional H…
The parent compound of the copper-oxide high temperature superconductors is a Mott insulator. Superconductivity is realized by doping an appropriate amount of charge carriers. How a Mott insulator transforms into a superconductor is crucial in understanding the unusual physical properties of high temperature superconductors and the superconductivity mechanism. Here we report high resolution angle-resolved photoemission measurement on heavily underdoped Bi2Sr2-xLaxCuO6+d system. The electronic structure of the lightly-doped samples exhibit a number of characteristics: existence of an energy gap…
Metal-insulator transitions involve a mix of charge, spin, and structural degrees of freedom, and when strongly-correlated, can underlay the emergence of exotic quantum states. Mott insulators induced by the opening of a Coulomb gap are an important and well-recognized class of transitions, but insulators purely driven by spin correlations are much less common, as the reduced energy scale often invites competition from other degrees of freedom. Here we demonstrate a clean example of a spin-correlation-driven metal-insulator transition in the all-in-all-out pyrochlore antiferromagnet Cd2Os2O7, …
We explore the ground-state properties of the two-band Hubbard model with degenerate electronic bands, parametrized by nearest-neighbor hopping $t$, intra- and inter-orbital on-site Coulomb repulsions $U$ and $U^\prime$, and Hund coupling $J$, focusing on the case with $J>0$. Using Jastrow-Slater wave functions, we consider both states with and without magnetic/orbital order. Electron pairing can also be included in the wave function, in order to detect the occurrence of superconductivity for generic electron densities $n$. When no magnetic/orbital order is considered, the Mott transition is c…
