Optical conductivity [$σ(ω)$] of YbS has been measured under pressure up to 20 GPa. Below 8 GPa, $σ(ω)$ is low since YbS is an insulator with an energy gap between fully occupied 4$f$ state and unoccupied conduction ($c$) band. Above 8 GPa, however, $σ(ω)$ increases dramatically, developing a Drude component due to heavy carriers and characteristic infrared peaks. It is shown that increasing pressure has caused an energy overlap and hybridization between the $c$ band and 4$f$ state, thus driving the initially ionic and insulating YbS into a correlated metal with heavy carriers.
We investigate the neutral-to-ionic insulator-insulator transition in one-dimensional materials by treating a strong-coupling effective model based on the ionic Hubbard model using the density-matrix renormalization group and finite-size scaling. The effective model, formulated in a spin-one representation, contains a single parameter. We carry out an extensive finite-size scaling analysis of the relevant gaps and susceptibilities to characterize the two zero-temperature transitions. We find that the transition from the ionic band-insulating phase to an intermediate spontaneously dimerized pha…
The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction $U$, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization $V$ and two types of intralayer staggered potentials $Δ$: one with the same (in-phase) and the other with a $π$-phase shift (anti-phase) potential between layers. Our determinant Quantum Monte Carlo (DQMC) simulations at lowest ac…
We investigate the local moment formation in the half-filled SU($N$) Hubbard model under a staggered ionic potential. As the Hubbard $U$ increases, the charge fluctuations are suppressed and eventually frozen when $U$ is above a critical value $U_c$, marking the development of well-defined local moment with integer $m$ fermions on the A-sublattice and $(N-m)$ fermions on the B-sublattice, respectively. We obtain an analytical solution for $U_c$ for the paramagnetic ground state within the variational Gutzwiller approximation and renormalized mean field theory. For large $N$, $U_c$ is found to …
We investigate the ground state phase diagram of the half-filled $t-t^{\prime}$ repulsive Hubbard model in the presence of a staggered ionic potential $Δ$, using the continuum-limit bosonization approach. We find, that with increasing on-site-repulsion $U$, depending on the value of the next-nearest-hopping amplitude $t^{\prime}$, the model shows three different versions of the ground state phase diagram. For $t^{\prime} < t^{\prime}_{\ast}$, the ground state phase diagram consists of the following three insulating phases: Band-Insulator at $U<U_{c}$, Ferroelectric Insulator at $U_{c} < U < U_…
We investigate the ground-state phase diagram of the one-dimensional "ionic" Hubbard model with an alternating periodic potential at half-filling by numerical diagonalization of finite systems with the Lanczos and density matrix renormalization group (DMRG) methods. We identify an insulator-insulator phase transition from a band to a correlated insulator with simultaneous charge and bond-charge order. The transition point is characterized by the vanishing of the optical excitation gap while simultaneously the charge and spin gaps remain finite and equal. Indications for a possible second trans…
We investigate the ground state phase diagram of the one-dimensional ionic Hubbard model with an alternating potential at half-filling by the bosonization technique as well as by numerical diagonalization of finite systems with the Lanczos and DMRG methods. Our results support the existence of a single "metallic" transition point from a band to a correlated insulator with simultaneous charge and bond-charge order. In addition, we present results for the optical conductivity obtained by the dynamical DMRG method. The insulator-insulator phase transition scenario is discussed in detail including…
We study the ionic Hubbard model at temperature T=0 within the mean-field approximation, and show that the charge gap does not close completely at the ionic-band insulator to antiferromagnetic insulator transition, contrary to previous expectations. Furthermore, we find an intermediate phase for on-site repulsions $U>U_c$ for different lattices, and calculate the phase diagram for the ionic Hubbard model with alternating U, corresponding to a Cu-O lattice.
The one-electron spectral-weight function of the half-filled ionic Hubbard model is calculated by means of Quantum Monte Carlo. A metallic regimen occurs between two values of the coupling constant (Hubbard U) U1 < U2 . The system is a band insulator below U1, and an increasingly antiferromagnetic (AF) insulator above U2 evolving into a Mott insulator as U tends to infinity . The intermediate regimen which is both AF and dimerized, is caused by a two-peak structure at k = 0,5 pi (the Fermi surface). As U increases both peaks approach each other, overlap, and separate again, the system becoming…
Using the nonlocal coherent-potential approximation we study the effect of intersite spatial correlations on the transition from band insulator to metal as well as from metal to Mott insulator in the "alloy analogy" approach to the paramagnetic solution of the half-filled ionic Hubbard model. We find that intersite spatial correlations enhance the metallic phase.
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$. For large Coulomb repulsion the system is in a Mott insulator with an antiferromag…
We employ the dynamical mean field approximation to study the effects of ionic potential ($Δ$) on the square lattice Hubbard model. At half-filling when the staggered potential ($Δ$) dominates the on-site Hubbard interaction ($U$), the system is in the band insulator phase. We find that competition between $U$ and $Δ$ can suppress the gap to zero and leading to an intermediate metallic region. At the large-$U$ limit, we identify a Mott insulator phase where the gap opens again and increases upon increasing the Hubbard interaction U. For $U\leq 9t$ and $Δ\approx 0$ the phase of the system is me…
Motivated by superconductivity (SC) in layered nitrides, we study an ionic-Hubbard model on a honeycomb lattice, which consists of two sublattices with an energy-level offset, by using an optimization variational Monte Carlo method. Parameter values for the Coulomb interaction and the energy-level offset, to realize a band insulator in non-doped state, are evaluated, and the SC state is investigated in a carrier-doped band insulator. It is found that, in a weakly doped band insulator, spin fluctuation remains and the spin-singlet d-wave SC state is realized. Present results support an unconven…
Density matrix renormalization group methods are used to investigate the quantum phase diagram of a one-dimensional half-filled ionic Hubbard model with bond-charge attraction, which can be mapped from the Su-Schrieffer-Heeger-type electron-phonon coupling at the antiadiabatic limit. A bond order wave (dimerized) phase which separates the band insulator from the Mott insulator always exists as long as electron-phonon coupling is present. This is qualitatively different from that at the adiabatic limit. Our results indicate that electron-electron interaction, ionic potential and quantum phonon …
We are all familiar with ferromagnetic and antiferromagnetic materials, in which the localized ionic moments (in case of ionic insulators) or the electronic spins (in case of metals) go into a long-range ordered state with a net macroscopic moment (in case of ferromagnets) or a net macroscopic sublattice magnetization (in case of antiferromagnets). However this behaviour is far from ubiquitous even in ionic insulators with well-developed local moments. Indeed, there are many ionic insulators in which the dominant interactions between the local moments compete with each other, leading to a coop…
Motivated by the recent progress in time-resolved nonequilibrium spectroscopy in condensed matter, we study an optically excited one-dimensional ionic Hubbard model by exact diagonalization. The model is relevant to organic crystals, transition metal oxides, or ultracold atoms in optical lattices. We implement numerical pump-probe measurements to calculate time-dependent conductivity and single-particle spectral functions. In general, short optical excitation induces a metallic behavior imprinted as a Drude peak in conductivity or an in-gap density of states. In a Mott insulator, we find that …
We report the fabrication and measurements of ionic liquid gated Hall bar devices prepared on thin Ca$_3$Ru$_2$O$_7$ flakes exfoliated from bulk single crystals that were grown by a floating zone method. Two types of devices with their electrical transport properties dominated by $c$-axis transport in Type A or that of the in-plane in Type B devices, were prepared. Bulk physical phenomena, including a magnetic transition near 56 K, a structural and metal-insulator transition at a slightly lower temperature, as well as the emergence of a highly unusual metallic state as the temperature is furth…
Ionic liquid gating has become a popular tool for tuning the charge carrier densities of complex oxides. Among these the band insulator SrTiO$_3$ is one of the most extensively studied materials. While experiments have succeeded in inducing (super)conductivity, the process by which ionic liquid gating turns this insulator into a conductor is still under scrutiny. Recent experiments have suggested an electrochemical rather than electrostatic origin of the induced charge carriers. Here, we report experiments probing the time evolution of conduction of SrTiO$_3$ near the glass transition temperat…
Unconventional phases often occur where two competing mechanisms compensate. An excellent example is the ionic Hubbard model where the alternating local potential $δ$, favoring a band insulator (BI), competes with the local repulsion $U$, favoring a Mott insulator (MI). By continuous unitary transformations we derive effective models in which we study the softening of various excitons. The softening signals the instability towards new phases that we describe on the mean-field level. On increasing $U$ from the BI in two dimensions, we find a bond-ordered phase breaking orientational symmetry du…
By employing the exact-diagonalization method, we revisit the ground-state phase diagram of the Haldane-Hubbard model on the honeycomb lattice with staggered sublattice potentials. The phase diagram includes the band insulator, Mott insulator, and two Chern insulator phases with Chern numbers C=2 and C=1, respectively. The character of transitions between different phases is studied by analyzing the lower-lying energy levels, excitation gaps, structure factors, and fidelity metric. We find that the C=1 phase can be continuously deformed into the C=2 phase without a gap closure in the periodic …
We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field theory (DMFT). The electric polarization of a correlated band insulator is determined by the interplay of ionicity and covalency, and both quantities are renormalized by the electron-electron interactions. We introduce quasiparticle approximation to the exact equation for the polarization, and compare the results of this approximation with those of the exact D…
We investigate the ionic Hubbard model (IHM) at half-filling in the limit of strong correlations and large ionic potential. The low energy effective Hamiltonian in this limit, obtained by a similarity transformation, is a modified $t-J$ model with effective second neighbour hopping terms. We explore the possibilities of d-wave pairing and extended s-wave pairing superconducting (SC) phases on a two dimensional square lattice at zero temperature within a Gutzwiller projected renormalized mean field theory. In the sector of solutions that forbid spin ordering, the system shows a finite non-zero …
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly from the correlated ground state wavefunction and compared to results of previous work using exact diagonalization and Hartree-Fock. We find that the model undergoes a thermodynamic transition from a band insulator (BI) to a broken-symmetry bond ordered (BO) phase as the ratio of U/D is increased. Since it is known that at D = 0 the usual Hubbard model is a Mot…
Fundamental Tests of Quantum Geometric Bounds in Ionic and Covalent Insulators using Inelastic X-Ray Scattering
University of Illinois（伊利诺伊大学）；Anthony J Leggett Institute for Condensed Matter Theory, University of Illinois（伊利诺伊大学安东尼·J·雷格特凝聚态理论研究所）；Astera Institute（阿斯特拉研究所）；Materials Research Laboratory, University of Illinois（伊利诺伊大学材料研究实验室）
The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered charge density. Both quantities provide general transition behavior of the model from a band insulating phase to a Mott insulating phase. The renormalized band gap is introduced as an efficient order parameter for the transition from a band insulator. We also present the spectral properties of the ionic Hubbard model, which exhibit characteristic features for b…
In the ionic Hubbard model, the onsite repulsion $U$, which drives a Mott insulator and the ionic potential $V$, which drives a band insulator, compete with each other to open up a window of charge fluctuations when $U \sim V$. We study this model on square and cubic lattices in the limit of large $U$ and $V$, with $V\sim U$. Using an effective Hamiltonian and a slave boson approach with both doublons and holes, we find that the system undergoes a phase transition as a function of $V$ from an antiferromagnetic Mott insulator to a paramagnetic insulator with strong singlet correlations, which i…
We report the emergence or broadening of exotic magnetic metallic phases upon explicit breaking of $SU(2)$ symmetry by introduction of mass imbalance in a variant of Hubbard model, known as the ionic Hubbard model in the presence of frustration at half-filling on a square lattice. The ionic Hubbard model has in addition to hopping($\sim t$) and onsite coulomb repulsion ($\sim U$), a staggered ionic potential ($\sim Δ$) which breaks translational symmetry of the underlying lattice. In the low to intermediate ranges of $U$ and $Δ$, we use unrestricted Hartree-Fock theory to construct the phase d…
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard insulating phase is found at intermediate values of the one-body potential $Δ$ with increasing the Coulomb interaction $U$. We obtain a critical region in which the metallic phase disappears and a {\it novel} coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they pr…
An exotic phase, the bond order wave, characterized by the spontaneous dimerization of the hopping, has been predicted to exist sandwiched between the band and Mott insulators in systems described by the ionic Hubbard model. Despite growing theoretical evidences, this phase still evades experimental detection. Given the recent realization of the ionic Hubbard model in ultracold atomic gases, we propose here to detect the bond order wave using superlattice modulation spectroscopy. We demonstrate, with the help of time-dependent density-matrix renormalization group and bosonization, that this sp…
We investigate the ground-state phase diagram of the Hubbard model for the AB$_{N-1}$ chain with filling 1/N, where $N$ is the number of atoms per unit cell. In the strong-coupling limit, a charge transition takes place from a band insulator (BI) to a correlated insulator (CI) for increasing on-site repulsion $U$ and positive on-site energy difference $Δ$ (energy at A sites lower than at B sites). In the weak-coupling limit, a bosonization analysis suggests that for $N > 2$ the physics is qualitatively similar to the case $N = 2$ which has already been studied: an intermediate phase emerges, w…
We present a numerical study of the charge dynamical structure factor N(k,omega) of a one-dimensional (1D) ionic Hubbard model in the Mott insulator phase. We show that the low-energy spectrum of N(k,omega) is expressed in terms of the spin operators for the spin degrees of freedom. Numerical results of N(k,omega) for the spin degrees of freedom, obtained by the Lanczos diagonalization method, well reproduce the low-energy spectrum of N(k,omega) of the 1D ionic Hubbard model. In addition, we show that these spectral peaks probe the dispersion of the spin-singlet excitations of the system and a…
We study the transitions from band insulator to metal to Mott insulator in the ionic Hubbard model on a two dimensional square lattice using determinant Quantum Monte Carlo. Evaluation of the temperature dependence of the conductivity demonstrates that the metallic region extends for a finite range of interaction values. The Mott phase at strong coupling is accompanied by antiferromagnetic (AF) order. Inclusion of these intersite correlations changes the phase diagram qualitatively compared to dynamical mean field theory.
We derive the phase diagram for the one-dimensional model of a ferroelectric perovskite recently introduced by Egami, Ishihara and Tachiki [Science, {\bf 261}, 1307 (1993)]. We show that the interplay between covalency, ionicity and strong correlations results in a spontaneously dimerized phase which separates the weak-coupling band insulator from the strong-coupling Mott insulator. The transition from the band insulator to the dimerized phase is identified as an Ising critical point. The charge gap vanishes at this single point with the optical conductivity diverging as $σ(ω)\sim ω^{-3/4}$. T…
Within the ionic Hubbard model, electron correlations transmute the single-particle gap of a band insulator into a Mott gap in the strong correlation limit. However understanding the nature of possible phases in between these two extreme insulating phases remains an outstanding challenge. We find two strongly correlated insulating phases in between the above extremes: (i) The insulating phase just before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons through staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons an…
In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using quasi-exact numerical techniques. In the adiabatic limit the transition is connected to the band to Mott insulator transition of the ionic Hubbard model. Depending on the strengths of the electron-phonon coupling and the Hubbard interaction the transition is either first order or evolves continuously across an intermediate phase with finite spin, charge, and optical …
Ab initio calculations of the electric polarization of correlation-driven insulating materials, namely Mott insulators, have not been possible so far. Using a combination of density functional theory and dynamical-mean-field theory we study the electric polarization of the Mott insulator Sr$_{0.5}$Ba$_{0.5}$MnO$_{3}$. We predict a ferroelectric polarization of $\simeq 16.5 μC/cm^2$ in the high temperature paramagnetic phase and recover the measured value of $\simeq 13.3 μC/cm^2$ in the low temperature antiferromagnetic phase. Our calculations reveal that the driving force for the ferroelectric…
Motivated by the existence of superconductivity in pyrite-structure CuS$_2$, we explore the possibility of ionic-liquid-gating-induced superconductivity in the proximal antiferromagnetic Mott insulator NiS$_2$. A clear gating-induced transition from a two-dimensional insulating state to a three-dimensional metallic state is observed at positive gate bias on single crystal surfaces. No evidence for superconductivity is observed down to the lowest measured temperature of 0.45 K, however. Based on transport, energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, atomic force micr…
We report a detailed study of a model Hamiltonian which exhibits a rich interplay of geometrical spin frustration, strong electronic correlations, and charge ordering. The character of the insulating phase depends on the magnitude of Delta/|t| and on the sign of t. We find a Mott insulator for Delta >> U >> |t|; a charge transfer insulator for U >> Δ>> |t|; and a correlated covalent insulator for U >> Δ~ |t|. The charge transfer insulating state is investigated using a strong coupling expansion. The frustration of the triangular lattice can lead to antiferromagnetism or ferromagnetism dependin…
In a honeycomb lattice the symmetry has been broken by adding an ionic potential and a single-particle gap was generated in the spectrum. We have employed the iterative perturbation theory (IPT) in dynamical mean field approximation method to study the effects of competition between $U$ and $Δ$ on energy gap and renormalized Fermi velocity. We found, the competition between the single-particle gap parameter and the Hubbard potential closed the energy gap and restored the semi-metal phase, then the gap is opened again in Mott insulator phase. For a fixed $Δ$ by increasing $U$, the renormalized …
We derive an effective Hamiltonian $H_{eff}$ for an ionic Hubbard chain, valid for $t\ll U,Δ$, where $t$ is the hopping, $U$ the Coulomb repulsion, and $Δ$ the charge transfer energy. $H_{eff}$ is the minimal model for describing the transition from the band insulator (BI) ($Δ-U\gg t$) and the Mott insulator (MI) ($U-Δ\gg t$). Using spin-particle transformations (Phys. Rev. Lett. \textbf{86}, 1082 (2001)), we map $H_{eff}(U=Δ)$ into an SU(3) antiferromagnetic Heisenberg model whose exact ground state is known. In this way, we show rigorously that a spontaneously dimerized insulating ferroelect…
We investigate the ground state phase diagram of the half-filled repulsive Hubbard model in two dimensions in the presence of a staggered potential $Δ$, the so-called ionic Hubbard model, using cluster dynamical mean field theory. We find that for large Coulomb repulsion, $U\gg Δ$, the system is a Mott insulator (MI). For weak to intermediate values of $Δ$, on decreasing $U$, the Mott gap closes at a critical value $U_{c1}(Δ)$ beyond which a correlated insulating phase with possible bond order (BO) is found. Further, this phase undergoes a first-order transition to a band insulator (BI) at $U_…
We have explored the critical metal-insulator phenomena for pyrochlore-type $R_2$Ir$_2$O$_7$, in which electron correlation strength and magnetic configuration are systematically controlled by varying the average rare-earth ionic radius ($R$=Nd$_{1-x}$Pr$_{x}$ and Sm$_{y}$Nd$_{1-y}$), external pressure, and magnetic field. Metal-insulator transitions in bulk are caused by increasing $x$ or tuning external pressure, indicating that the effective electron correlation is responsible for the transition. The metallic state intervenes between the paramagnetic insulating and antiferromagnetically ord…
The ionic Hubbard model on a cubic lattice is investigated using analytical approximations and Wilson's renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to dominate all energies, the formation of correlated bands is described. The corresponding partial spectral weights and local densities of states show characteristic features, which compare well with a hybridized-band picture appropriate for the regime at small $U$, which at half-filling is known as a band insulator. In particular, a narrow charge gap is obtained at …
We study the photo-excitation dynamics of correlated band insulators, using non-equilibrium dynamical mean-field theory for the ionic Hubbard model. We find two distinct behaviors, depending on the ratio of the on-site interaction $U$ and the bare band gap $Δ$. For small interactions, the relaxation is characterized by intra-band carrier scattering in relatively rigid bands, leading to a non-thermal intermediate state with separate thermal distributions of electrons and holes. This behavior can be viewed as typical for a band insulator with weak interactions. For larger interaction, on the oth…
The melting of a Wigner Crystal of electrons placed into a host polar material is examined as a function of the density and the temperature. When the coupling to the longitudinal optical modes of the host medium is turned on, the WC is progressively transformed into a polaronic Wigner Crystal. We estimate the critical density for crystal melting at zero temperature using the Lindeman criterion. We show that above a certain critical value of the Frohlich electron-phonon coupling, the melting towards a quantum liquid of polarons is not possible, and the insulator-to-metal transition is driven by…
We report results of NMR experiments on the ruthenium oxide Hg2Ru2O7 with the pyrochlore structure, which exhibits a metal-insulator transition at TMI = 107 K. In the metallic phase above TMI, the nuclear spin-lattice relaxation rate 1/T1 and the Knight shift at the Hg sites follow the Korringa relation, indicating the absence of substantial spatial spin correlation. At low temperatures in the insulating phase, 99,101Ru-NMR signals are observed at zero magnetic field, providing evidence for a commensurate antiferromagnetic order. The estimated ordered moment is about 1 muB per Ru, much smaller…
We study the interplay of topological band structure and conventional magnetic long-range order in spinful Haldane model with onsite repulsive interaction. Using the dynamical cluster approximation with clusters of up to 24 sites we find evidence of a first order phase transition from a Chern insulator at weak coupling to a topologically trivial antiferromagnetic insulator at strong coupling. These results call into question a previously found intermediate state with coexisting topological character and antiferromagnetic long-range order. Experimentally measurable signatures of the first order…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an additional gap in the energy spectrum away from half filling, if the chemically modulated potential in the barrier planes exceed a critical value. There is reentrant behaviour and an insulator-metal-insulator transition as we tune onsite correlation for fixed site potential. The metal is thus able to penetrate the barrier planes due to proximity effect, in a system t…
Applying the canonical transformation with the 1/λperturbation expansion in the nonadiabatic and intermediate regime and the discrete generalisation of Pekar's continuous nonlinear equation in the extreme adiabatic regime we show that there are no strings in narrow-band ionic insulators due to the Frohlich electron-phonon interaction alone. The multi-polaron system is a homogeneous state in a wide range of physically interesting parameters, no matter how strong correlations are. At the same time the Frohlich interaction allows the antiferromagnetic interactions and/or a short-range electron-ph…
We analyze the phase transitions of an interacting electronic system weakly coupled to free-electron leads by considering its zero-bias conductance. This is expressed in terms of two effective impurity models for the cases with and without spin degeneracy. We demonstrate using the half-filled ionic Hubbard ring that the weight of the first conductance peak as a function of external flux or of the difference in gate voltages between even and odd sites allows one to identify the topological charge transition between a correlated insulator and a band insulator.
We introduce a strongly correlated mean-field theory of the ionic Hubbard model on the triangular lattice with alternating stripes of site energy using Barnes-Coleman slave bosons. We study the paramagnetic phases of this theory at three quarters filling, where it is a model of Na_0.5CoO_2, Rb_0.5CoO_2, and K_0.5CoO_2. This theory has two bands of fermionic quasi-particles: one of which is filled or nearly filled and hence weakly correlated; the other is half-filled or nearly half-filled and hence strongly correlated. Further results depend strongly on the sign of the hopping integral, t. The …
The effect of on-site electron-electron repulsion $U$ in a band insulator is explored for a bilayer Hubbard Hamiltonian with opposite sign hopping in the two sheets. The ground state phase diagram is determined at half-filling in the plane of $U$ and the interplanar hybridization $V$ through a computation of the antiferromagnetic (AF) structure factor, local moments, single particle and spin wave spectra, and spin correlations. Unlike the case of the ionic Hubbard model, no evidence is found for a metallic phase intervening between the Mott and band insulators. Instead, upon increase of $U$ at…
We study the problem of designing an artificial Mott insulator in a correlated oxide heterostructure. We consider the extreme limit of quantum confinement based on ionic discontinuity doping, and argue that a unique dimer Mott insulator can be achieved for the case of a single SrO layer in a GdTiO$_3$ matrix. In the dimer Mott insulator, electrons are localized not to individual atoms but to bonding orbitals on molecular dimers formed across a bilayer of two TiO$_2$ planes, and is analogous to the Mott insulating state of Hubbard ladders, studied in the 1990s. We verify the existence of the di…
We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space. We apply quantum-chemical methods to sodium rings and chains in order to investigate the analogue of a MIT, and how it is influenced by periodic and open boundaries. By changing the interatomic distance we analyse the character of the many-body wavefunction and the charge gap. In the second part we mimic a behaviour found in the ionic Hubbard model, where a …
