Mott-Hubbard Metal-insulator Transition Research Articles

Kondo frustration via charge fluctuations: a route to Mott localisation

We propose a minimal effective impurity model that captures the phenomenology of the Mott–Hubbard metal–insulator transition of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean field theory (DMFT). This involves extending the standard Anderson impurity model Hamiltonian to include an explicit Kondo coupling J, as well as a local on-site correlation Ub on the conduction bath site connected directly to the impurity. For the case of attractive local bath correlations (), the extended Anderson impurity model (e-SIAM) sheds new light on several aspects of the DMFT phase diagram. For example, the T = 0 metal-to-insulator quantum phase transition (QPT) is preceded by an excited state QPT (ESQPT) where the local moment eigenstates are emergent in the low-lying spectrum. Long-ranged fluctuations are observed near both the QPT and ESQPT, suggesting that they are the origin of the quantum critical scaling observed recently at high temperatures in DMFT simulations. The T = 0 gapless excitations at the quantum critical point display particle-hole interconversion processes, and exhibit power-law behaviour in self-energies and two-particle correlations. These are signatures of non-Fermi liquid behaviour that emerge from the partial breakdown of the Kondo screening.

Unraveling the structural and mechanical stability, electronic, and optical properties of (LaxSr1-xVO3)n (n =1, 2; x = 0, 0.5, 1)

We have investigated the structural, chemical, and mechanical stabilities, electronic structures, and optical characteristics of (LaxSr1-xVO3)n ( where, n =1,2; x = 0, 0.5, 1) systems using the ab-initio calculations. The negative values obtained from formation and cohesive energy calculations, modulus of elasticities, Poisson’s and Pugh’s ratios, anisotropy factor, and Cauchy pressure indicate that these materials have excellent structural and mechanical stability, which can be synthesized experimentally. Furthermore, the Mott-Hubbard metal-insulator transition (MIT) is investigated using the maximum entropy model (MEM) from the data obtained from dynamical mean field theory (DMFT). From the calculation, MIT are observed for pristine LaVO3 and SrVO3 at U = 4.5 eV with β = 8.0 (eV )−1 and U = 2.5 eV with β = 6.0 (eV )−1, and the MIT parameters for LaSrV2O6 system are observed at U = 4.0 eV with β = 10.0 (eV )−1 respectively. The photo-induced behaviors of these materials have also been investigated using the dielectric function, index of refraction, Eloss function, absorptivity, and optical conductivity in the IR-to-UV regions, including the visible spectrum.

Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study.

The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups in their global energy minimum. These nanohelicenes were shown by us to be diamagnetic metals that undergo spontaneous symmetry breaking into antiferromagnetic semiconductors as a result of the Mott-Hubbard metal-insulator transition. However, under some torsional stress, a reversible transformation to a diamagnetic metal can take place, which is promising for the use of nanohelicenes in electro-magneto-mechanical nanodevices.

Long-term memory magnetic correlations in the Hubbard model: A dynamical mean-field theory analysis

We investigate the onset of a not-decaying asymptotic behavior of temporal magnetic correlations in the Hubbard model in infinite dimensions. This long-term memory feature of dynamical spin correlations can be precisely quantified by computing the difference between the zero-frequency limit of the Kubo susceptibility and the corresponding static isothermal one. Here, we present a procedure for reliably evaluating this difference starting from imaginary time-axis data, and apply it to the testbed case of the Mott-Hubbard metal-insulator transition (MIT). At low temperatures, we find long-term memory effects in the entire Mott regime, abruptly ending at the first order MIT. This directly reflects the underlying local moment physics and the associated degeneracy in the many-electron spectrum. At higher temperatures, a more gradual onset of an infinitely-long time-decay of magnetic correlations occurs in the crossover regime, not too far from the Widom line emerging from the critical point of the MIT. Our work has relevant algorithmic implications for the analytical continuation of dynamical susceptibilities in strongly correlated regimes and offers a new perspective for unveiling fundamental properties of the many-particle spectrum of the problem under scrutiny.

A Continuous Time Quantum Monte Carlo as an Impurity Solver for Strongly Correlated System

We assess the continuous-time quantum Monte Carlo (CT-QMC) technique with hybridization expansion for solvingthe electronic structure of the strongly correlated system LaxSr1−xVO3 . The impurity solver method implemented here shows the fair agreement with the other available Monte Carlo techniques. From the study, it is found that the CT-QMC technique clearly distinguishes metallic phase, quasiparticle phase and insulating phases of the system depending upon the strength of the correlation. In case of La0.33Sr0.67VO3 system the metal-insulator transition is found to be at U = 4.5 eV for β = 6(eV)−1. The value of U depends with the value of β, and also the value of Hund’s coupling (J) and bandwidth (W). This technique allows the particle to exchange with the reservoir of the particles and the impurity sites, which is accounted numerically to treat the temporal fluctuation of the fermionic systems termed as dynamical mean field theory (DMFT). This theory is used to explain the phenomena of MottHubbard metal insulator transition of the materials which are applicable for designing the Mottronics, Neuromorphic computing, Quantum computing and resistive memory devices.

Electronic Structure and Transport Properties of Superlattices: La(1-X)SrxTiO3 (X =0, 0.20, 0.80, 1)

The conventional density functional theory (DFT) and dynamical mean field theory (DMFT) is used to study the structural, electronic and the Mott-Hubbard metal-insulator phase transition of the pristine and superstructures, La(1-x)SrxTiO3 (x = 0, 0.20, 0.80, 1). The electrical and thermal conductivities, Seebeck coefficient, Figure of merit are calculated using the BoltzTraP codes. The present study reveals that the direct band gap of 2.20 eV and indirect band gap ~2.0 eV at the Γ point in the Brillouin zone of SrTiO3 is upgraded to 3.423eV by using modified Beck-Johnson (mBJ) interaction potential. The metal-insulator transition (MIT) of LaTiO3 and the superlattice La(1-x)SrxTiO3 have been investigated by using conventional density functional theory (DFT) and dynamical mean field theory (DMFT). The Mott-Hubbard metal-insulator transitions for pristine LaTiO3 for a Coulombian parameter, U = 2.5 eV and the thermodynamic parameter β = 6 (eV)-1 are consistent with the experimental results. A typical set of these correlation parameters for MIT La0.20Sr0.80TiO3 and La0.80Sr0.20TiO3 systems are found to be U = 3.5 eV and β = 10(eV)-1 and U = 3.2 eV and β = 10 (eV)-1 respectively. The characteristic sharp quasi-particle peak for a sample of La0.80Sr0.20TiO3 superlattice systems is obtained correlation parameter U = 3.0 eV and β = 6(eV)-1. A thermoelectric phase transition is observed for Seebeck Coefficient at temperature 300 K at near chemical potential, μ = 1eV of SrTiO3. The corresponding figure of merit (ZT) with chemical potential (μ) appears to be unity at near μ = 1eV.

A full potential all-electron calculation on electronic structure of NiO

We perform a first principle calculation on NiO system, a prototypical correlated electronic system due to partial filled 3d electronic shell, using various density functional theory (DFT) and hybrid functional methods inclusion of spin polarization (SP), on-site Coulomb repulsion U and spin–orbit coupling (SOC) effects. It is shown that localized spin density approximation (LSDA) plus U (LSDA + U) correctly reproduce experimental lattice parameter, while spin polarization generalized gradient approximation (SP + GGA + U) obviously overestimates lattice parameter. LSDA + U/SP + GGA + U band gaps and magnetic moments are in agreement with experimental data, and correctly predict NiO to be an insulator. NiO undergoes a Mott–Hubbard metal–insulator transition (MIT) by addition of Coulomb interaction U. Our LSDA + SOC calculation shows that SOC further splitting of Ni d eg and t2g orbitals into dz2, dxy, dx2y2 and dxz + dyz orbitals, and SP nearly cancels out SOC effect, giving rise to symmetry of density of states (DOS) for spin-up and spin-down states, hence appearance of zero net magnetic moment. For LSDA + U + SOC calculation, combination effect of SP, U and SOC results in non-occupying of spin-up conduction band and a negligible density of states for spin-down states.

Edge-state-mediated collective charging effects in a gate-controlled quantum dot array

The quantum transport of electrons in an artificial atom, such as a quantum dot (QD), is governed by the Coulomb blockade (CB) effects, revealing the ground-state charge configuration of the electronic system under interplays of the on-site strong Coulomb interactions. In a coherently-coupled QD array, i.e. artificial molecules, the phenomenon of collective CB (CCB) was predicted by theoretical studies circa two decades ago but its evidence remains controversial. Here, we present direct evidence for the observation of CCB in a six-quantum-dot array (QDA) under high magnetic fields at 20 mK. The coherent inter-dot coupling is enhanced and mediated via the Quantum Hall edge states of the GaAs sample substrate. Two continuously fine-tuned gate voltages enable the quantum dot conductance spectrum to undergo a localization to delocalization transition process which manifests as an emergence and a collapse of CCB. The transition between these two distinct quantum phases is analogous to the Mott-Hubbard metal-insulator transition. The gate-voltage-dependent conductance map thus obtained makes it possible to utilize QDA as an on-chip laboratory for studying CCB and Mott physics. Our QDA device provides a platform for developing engineered QD materials, qubit systems and artificial molecular devices in the future.

An exact sum-rule for the Hubbard model: an historical/pedagogical approach

The aim of the present article is to derive an exact integral equation for the Green function of the Hubbard model through an equation-of-motion procedure, like in the original Hubbard papers. Though our exact integral equation does not allow to solve the Hubbard model, it represents a strong constraint on its approximate solutions. An analogous sum rule has been already obtained in the literature, through the use of a spectral moment technique. We think however that our equation-of-motion procedure can be more easily related to the historical procedure of the original Hubbard papers. We also discuss examples of possible applications of the sum rule and propose and analyse a solution, fulfilling it, that can be used for a pedagogical introduction to the Mott–Hubbard metal-insulator transition.

Orbital-selective Mott phase of Cu-substituted iron-based superconductors

We study the phase transition in Cu-substituted iron-based superconductors with a new developed real-space Green’s function method. We find that Cu substitution has strong effect on the orbital-selective Mott transition introduced by the Hund’s rule coupling. The redistribution of the orbital occupancy which is caused by the increase of the Hund’s rule coupling, gives rise to the Mott–Hubbard metal-insulator transition in the half-filled dxy orbital. We also find that more and more electronic states appear inside that Mott gap of the dxy orbital with the increase of Cu substitution, and the in-gap states around the Fermi level are strongly localized at some specific lattice sites. Further, a distinctive phase diagram, obtained for the Cu-substituted Fe-based superconductors, displays an orbital-selective insulating phase, as a result of the cooperative effect of the Hund’s rule coupling and the impurity-induced disorder.

Helical currents in metallic Rashba strips

We study the texture of helical currents in metallic planar strips in the presence of Rashba spin-orbit coupling (RSOC) on the lattice at zero temperature. In the noninteracting case, and in the absence of external electromagnetic sources, we determine by exact numerical diagonalization of the single-particle Hamiltonian, the distribution across the strip section of these Rashba helical currents (RHC) as well as their sign oscillation, as a function of the RSOC strength, strip width, electron filling, and strip boundary conditions. Then, we study the effects of charge currents introduced into the system by an Aharonov-Bohm flux for the case of rings or by a voltage bias in the case of open strips. The former setup is studied by variational Monte Carlo, and the later, by the time-dependent density-matrix-renormalization group technique. Particularly for strips formed by two, three and four coupled chains, we show how these RHC vary in the presence of such induced charge current, and how their differences between spin-up and spin-down electron currents on each chain, help to explain the distribution across the strip of charge currents, both of the spin conserving and the spin flipping types. We also predict the appearance of polarized charge currents on each chain. Finally, we show that these Rashba helical currents and their derived features remain in the presence of an on-site Hubbard repulsion as long as the system remains metallic, at quarter filling, and even at half-filling where a Mott-Hubbard metal-insulator transition occurs for large Hubbard repulsion.

Fate of the false Mott-Hubbard transition in two dimensions

We have studied the impact of non-local electronic correlations at all length scales on the Mott-Hubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte-Carlo and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling -- irrespectively of the preformation of localized or short-ranged magnetic moments. This is the reason, why the two-dimensional Hubbard model is insulating at low enough temperatures for any (finite) interaction and no Mott-Hubbard transition is observed.

Optoelectronic Application of the 3C-Silicon Carbide with Substitutional VIII-Group Atoms

The silicon carbide semiconductor forms stable and long-range ordered structures with interest in technology because of their optoelectronic properties, hardness, large thermal conductivity, and chemical stability. The optoelectronic properties can be potentiality improved by the insertion of intermediate states into the energy band gap. We explore this possibility using VIII-group transition metal impurities carrying out first-principles calculations. In some cases, the impurity introduces a deeper band into the host energy band gap for ferromagnetic and antiferromagnetic spin alignments. These intermediate bands could split into two sub-bands through a site deformation around the impurities or a Mott-Hubbard metal–insulator transition. We have extended the study in order to analyze these possibilities. From our results, these effects or a combination of them do not split the bands in the energy band gap. Therefore, these deeper bands open up more photon absorption channels and could therefore increase t...

Divergent precursors of the Mott-Hubbard transition at the two-particle level.

Identifying the fingerprints of the Mott-Hubbard metal-insulator transition may be quite elusive in correlated metallic systems if the analysis is limited to the single particle level. However, our dynamical mean-field calculations demonstrate that the situation changes completely if the frequency dependence of the two-particle vertex functions is considered: The first nonperturbative precursors of the Mott physics are unambiguously identified well inside the metallic regime by the divergence of the local Bethe-Salpeter equation in the charge channel. In the low-temperature limit this occurs for interaction values where incoherent high-energy features emerge in the spectral function, while at high temperatures it is traceable up to the atomic limit.

A new route to the Mott-Hubbard metal-insulator transition: Strong correlations effects in Pr0.7Ca0.3MnO3

Resistive random access memory based on the resistive switching phenomenon is emerging as a strong candidate for next generation non-volatile memory. So far, the resistive switching effect has been observed in many transition metal oxides, including strongly correlated ones, such as, cuprate superconductors, colossal magnetoresistant manganites and Mott insulators. However, up to now, no clear evidence of the possible relevance of strong correlation effects in the mechanism of resistive switching has been reported. Here, we study Pr0.7Ca0.3MnO3, which shows bipolar resistive switching. Performing micro-spectroscopic studies on its bare surface we are able to track the systematic electronic structure changes in both, the low and high resistance state. We find that a large change in the electronic conductance is due to field-induced oxygen vacancies, which drives a Mott metal-insulator transition at the surface. Our study demonstrates that strong correlation effects may be incorporated to the realm of the emerging oxide electronics.

Charge dynamics in half-filled Hubbard chains with finite on-site interaction

We study the charge dynamic structure factor of the one-dimensional Hubbard model with finite on-site repulsion U at half filling. Numerical results from the time-dependent density matrix renormalization group are analyzed by comparison with the exact spectrum of the model. The evolution of the line shape as a function of U is explained in terms of a relative transfer of spectral weight between the two-holon continuum that dominates in the limit U\to \infty and a subset of the two-holon-two-spinon continuum that reconstructs the electron-hole continuum in the limit U\to 0. Power-law singularities along boundary lines of the spectrum are described by effective impurity models that are explicitly invariant under spin and \eta-spin SU(2) rotations. The Mott-Hubbard metal-insulator transition is reflected in a discontinuous change of the exponents of edge singularities at U=0. The sharp feature observed in the spectrum for momenta near the zone boundary is attributed to a Van Hove singularity that persists as a consequence of integrability.

Evolution of the electronic structure of a Mott system across its phase diagram: X-ray absorption spectroscopy study of (V1−xCrx)2O3

V2O3 is an archetypal system for the study of correlation induced, Mott-Hubbard metal-insulator transitions. Despite decades of extensive investigations, the accurate description of its electronic properties remains an open problem in the physics of strongly correlated materials, also because of the lack of detailed experimental data on its electronic structure over the whole phase diagram. We present here a high resolution X-ray absorption spectroscopy study at the V K-edge of (V(1-x)Crx)2O3 to probe its electronic structure as a function of temperature, doping and pressure, providing an accurate picture of the electronic changes over the whole phase diagram. We also discuss the relevance of the parallel evolution of the lattice parameters, determined with X-ray diffraction. This allows us to draw two conclusions of general interest: first, the transition under pressure presents peculiar properties, related to a more continuous evolution of the lattice and electronic structure; second, the lattice mismatch is a good parameter describing the strength of the first order transition, and is consequently related to the tendency of the system towards the coexistence of different phases. Our results show that the evolution of the electronic structure while approaching a phase transition, and not only while crossing it, is also a key element to unveil the underlying physical mechanisms of Mott materials .

Temporal response of nonequilibrium correlated electrons

In this work we examine the time-resolved, instantaneous current response for the spinless Falicov–Kimball model at half-filling, on both sides of the Mott–Hubbard metal-insulator transition, driven by a strong electric field pump pulse. The results are obtained using an exact, nonequilibrium, many-body impurity solution specifically designed to treat the out-of-equilibrium evolution of electrons in time-dependent fields. We provide a brief introduction to the method and its computational details. We find that the current develops Bloch oscillations, similar to the case of DC driving fields, with an additional amplitude modulation, characterized by beats and induced by correlation effects. Correlations primarily manifest themselves through an overall reduction in magnitude and shift in the onset time of the current response with increasing interaction strength.

Mott-Hubbard and Anderson metal-insulator transitions in correlated lattice fermions with binary disorder

Strongly correlated fermions in a crystal or in an optical lattice in the presence of binary-alloy disorder are investigated. We employ the statistical dynamical mean-field theory, which incorporates both fluctuations due to disorder and local correlations due to interaction, to solve the Anderson-Hubbard model. Localization due to disorder is studied by means of the probability distribution function of the local density of states. We obtain a complete paramagnetic ground state phase diagram consisting of disordered correlated metal, Anderson-Mott insulator, and band insulator.

Two-dimensional Anderson-Hubbard model in the DMFT + Σ approximation

The density of states, the dynamic (optical) conductivity, and the phase diagram of the paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean field theory (DMFT + Σ approximation). Strong correlations are accounted by the DMFT, while disorder is taken into account via the appropriate generalization of the self-consistent theory of localization. We consider the two-dimensional system with the rectangular “bare” density of states (DOS). The DMFT effective single-impurity problem is solved by numerical renormalization group (NRG). The “correlated metal,” Mott insulator, and correlated Anderson insulator phases are identified from the evolution of the density of states, optical conductivity, and localization length, demonstrating both Mott-Hubbard and Anderson metal-insulator transitions in two-dimensional systems of finite size, allowing us to construct the complete zero-temperature phase diagram of the paramagnetic Anderson-Hubbard model. The localization length in our approximation is practically independent of the strength of Hubbard correlations. But the divergence of the localization length in a finite-size two-dimensional system at small disorder signifies the existence of an effective Anderson transition.