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A. Liebsch

Publications and source records attributed to A. Liebsch.

At least 19 recordsLinked to original sources
arXiv2014

Buried topological edge state associated with interface between topological band insulator and Mott insulator

The electronic structure at the interface between a topological band insulator and a Mott insulator is studied within layer dynamical mean field theory. To represent the bulk phases of these systems, we use the generalized Bernevig-Hughes-Zhang model that incorporates the Hubbard-like onsite Coulomb energy U in addition to the spin-orbit coupling term that causes band inversion. The topological and Mott insulating phases are realized by appropriately choosing smaller and larger values of U, respectively. As expected, the interface is found to be metallic because of the localized edge state. When the Coulomb energy in the Mott insulator is close to the critical value, however, this edge state exhibits its largest amplitude deep within the Mott insulator rather than at the interface. This finding corresponds to a new type of proximity effect induced by the neighboring topological band insulator and demonstrates that, as a result of spin-orbit coupling within the Mott insulator, several layers near the interface convert from the Mott insulating phase to a topological insulating phase. Moreover, we argue that the ordinary proximity effect, whereby a Kondo peak is induced in a Mott insulator by neighboring metallic states, is accompanied by an additional reverse proximity effect, by which the Kondo peak gives rise to an enhancement of the density of states in the neighboring metallic layer.

cond-mat.str-el↗
arXiv2013

Comment on "Absence of spin liquid in non-frustrated correlated systems"

In a recent Letter, Hassan and Sénéchal [1] discussed the existence of a spin-liquid phase of the half-filled Hubbard model on the honeycomb lattice. Using schemes, such as the variational cluster approximation (VCA) and the cluster dynamical mean field theory (CDMFT) in combination with exact diagonalization (ED), they argued that a single bath orbital per site of the six-atom unit cell is insufficient and leads to the erroneous conclusion that the system is gapped for all nonzero values of the onsite Coulomb interaction $U$. In contrast, we point out here that, in the case of the honeycomb lattice, six bath levels per six-site unit cell are perfectly adequate for the description of short-range correlations. Instead, we demonstrate that it is the violation of long-range translation symmetry inherent in CDMFT-like schemes which opens a gap at Dirac points. The gap found at small $U$ therefore does not correspond to a Mott gap. As a result, present CDMFT schemes are not suitable for the identification of a spin-liquid phase on the honeycomb lattice. [1] S.R. Hassan and D. Sénéchal, Phys. Rev. Lett. 110, 096402 (2013).

cond-mat.str-el↗
arXiv2012

Coulomb blockade and Kondo effect in the electronic structure of Hubbard molecules connected to metallic leads: a finite-temperature exact-diagonalization study

The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated by a small cluster, so that the problem is reduced to that of a finite-size system comprising the molecule and clusters on both sides. The Hamiltonian parameters of the lead clusters are chosen such that their embedding potentials coincide with those of the semi-infinite leads on Matsubara frequencies. Exact diagonalization is used to evaluate the effect of Coulomb correlations on the electronic properties of the molecule at finite temperature. Depending on key Hamiltonian parameters, such as Coulomb repulsion, one-electron hopping within the molecule, and hybridization between molecule and leads, the molecular self-energy is shown to exhibit Fermi-liquid behavior or deviations associated with finite low-energy scattering rates. The method is shown to be sufficiently accurate to describe the formation of Kondo resonances inside the correlation-induced pseudogaps, except in the limit of extremely low temperatures. These results demonstrate how the system can be tuned between the Coulomb blockade and Kondo regimes.

cond-mat.str-el↗
arXiv2010

Correlated Dirac Fermions on the Honeycomb Lattice studied within Cluster Dynamical Mean Field Theory

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

cond-mat.str-el↗
arXiv2010

Correlation induced spin freezing transition in FeSe: a dynamical mean field study

The effect of local Coulomb interactions on the electronic properties of FeSe is explored within dynamical mean field theory combined with finite-temperature exact diagonalization. The low-energy scattering rate is shown to exhibit non-Fermi-liquid behavior caused by the formation of local moments. Fermi-liquid properties are restored at large electron doping. In contrast, FeAsLaO is shown to be located on the Fermi-liquid side of this spin freezing transition.

cond-mat.str-el↗
arXiv2010

Spectral weight of doping-induced states in the 2D Hubbard model

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

cond-mat.str-el↗
arXiv2009

Mott transition in two-dimensional frustrated compounds

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

cond-mat.str-el↗
arXiv2008

Embedding approach for dynamical mean field theory of strongly correlated heterostructures

We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures. In this scheme, the semi-infinite substrate leads connected to both sides of the central region of interest are represented via complex, energy-dependent embedding potentials that incorporate one-electron as well as many-body effects within the substrates. As a result, the number of layers which must be treated explicitly in the layer-coupled DMFT equation is greatly reduced. To illustrate the usefulness of this approach, we present numerical results for strongly correlated surfaces, interfaces, and heterostructures of the single-band Hubbard model.

cond-mat.str-el↗
arXiv2008

Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory

The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact diagonalization is used to investigate correlations within two-, three-, and four-site clusters. Transforming the non-local self-energy from a site basis to a molecular orbital basis, we focus on the inter-orbital charge transfer between these cluster molecular orbitals in the vicinity of the Mott transition. In all cases studied, the charge transfer is found to be small, indicating weak Coulomb induced orbital polarization despite sizable level splitting between orbitals. These results demonstrate that all cluster molecular orbitals take part in the Mott transition and that the insulating gap opens simultaneously across the entire Fermi surface. Thus, at half-filling we do not find orbital-selective Mott transitions, nor a combination of band filling and Mott transition in different orbitals. Nevertheless, the approach towards the transition differs greatly between cluster orbitals, giving rise to a pronounced momentum variation along the Fermi surface, in agreement with previous works. The near absence of Coulomb induced orbital polarization in these clusters differs qualitatively from single-site multi-orbital studies of several transition metal oxides, where the Mott phase exhibits nearly complete orbital polarization as a result of a correlation driven enhancement of the crystal field splitting. The strong single-particle coupling among cluster orbitals in the single-band case is identified as the source of this difference.

cond-mat.str-el↗
arXiv2007

The Mott insulator LaTiO_3 in heterostructures with SrTiO_3 is metallic

It is shown that LaTiO_3 in superlattices with SrTiO_3 is not a Mott insulator but a strongly correlated metal. The tetragonal lattice geometry imposed by the SrTiO_3 substrate leads to an increase of the Ti 3d t2g band width and a reversal of the t2g crystal field relative to the orthorhombic bulk geometry. Using dynamical mean field theory based on finite-temperature multi-band exact diagonalization we show that, as a result of these effects, local Coulomb interactions are not strong enough to induce a Mott transition in tetragonal LaTiO_3. The metalicity of these heterostructures is therefore not an interface property but stems from all LaTiO_3 planes.

cond-mat.str-el↗
arXiv2007

Quantum phase transition in the two-band Hubbard model

The interaction between itinerant and Mott localized electronic states in strongly correlated materials is studied within dynamical mean field theory in combination with the numerical renormalization group method. A novel nonmagnetic zero temperature quantum phase transition is found in the bad-metallic orbital-selective Mott phase of the two-band Hubbard model, for values of the Hund's exchange which are relevant to typical transition metal oxides.

cond-mat.str-el↗
arXiv2007

Doping-driven Mott transition in La_{1-x}Sr_xTiO_3 via simultaneous electron and hole doping of t2g subbands

The insulator to metal transition in LaTiO_3 induced by La substitution via Sr is studied within multi-band exact diagonalization dynamical mean field theory at finite temperatures. It is shown that weak hole doping triggers a large interorbital charge transfer, with simultaneous electron and hole doping of t2g subbands. The transition is first-order and exhibits phase separation between insulator and metal. In the metallic phase, subband compressibilities become very large and have opposite signs. Electron doping gives rise to an interorbital charge flow in the same direction as hole doping. These results can be understood in terms of a strong orbital depolarization.

cond-mat.str-el↗
arXiv2007

Coulomb correlations do not fill the e'_g hole pockets in Na_{0.3}CoO_2

There exists presently considerable debate over the question whether local Coulomb interactions can explain the absence of the small e'_g Fermi surface hole pockets in photoemission studies of Na_{0.3}CoO_2. By comparing dynamical mean field results for different single particle Hamiltonians and exact diagonalization as well as quantum Monte Carlo treatments, we show that, for realistic values of the Coulomb energy U and Hund exchange J, the e'_g pockets can be slightly enhanced or reduced compared to band structure predictions, but they do not disappear.

cond-mat.str-el↗
arXiv2006

Subband filling and Mott transition in Ca_{2-x}Sr_xRuO_4

A new concept is proposed for the paramagnetic metal insulator transition in the layer perovskite Ca_{2-x}Sr_xRuO_4. Whereas the pure Sr compound is metallic up to very large Coulomb energies due to strong orbital fluctuations, structural changes induced by doping with Ca give rise to a interorbital charge transfer which makes the material extremely sensitive to local correlations. Using dynamical mean field theory based on finite temperature multi-band exact diagonalization it is shown that the combination of crystal field splitting and onsite Coulomb interactions leads to complete filling of the d_xy band and to a Mott transition in the half-filled d_xz,yz bands.

cond-mat.str-el↗
arXiv2006

Exact Diagonalization Dynamical Mean Field Theory for Multi-Band Materials: Effect of Coulomb correlations on the Fermi surface of Na_0.3CoO_2

Dynamical mean field theory combined with finite-temperature exact diagonalization is shown to be a suitable method to study local Coulomb correlations in realistic multi-band materials. By making use of the sparseness of the impurity Hamiltonian, exact eigenstates can be evaluated for significantly larger clusters than in schemes based on full diagonalization. Since finite-size effects are greatly reduced this approach allows the study of three-band systems down to very low temperatures, for strong local Coulomb interactions and full Hund exchange. It is also shown that exact diagonalization yields smooth subband quasi-particle spectra and self-energies at real frequencies. As a first application the correlation induced charge transfer between t2g bands in Na_0.3CoO_2 is investigated. For both Hund and Ising exchange the small eg' Fermi surface hole pockets are found to be slightly enlarged compared to the non-interacting limit, in agreement with previous Quantum Monte Carlo dynamical mean field calculations for Ising exchange, but in conflict with photoemission data.

cond-mat.str-el↗
arXiv2006

Non-Fermi-liquid phases in the two-band Hubbard model: Finite-temperature exact diagonalization study of Hund's rule coupling

The two-band Hubbard model involving subbands of different widths is investigated via finite-temperature exact diagonalization (ED) and dynamical mean field theory (DMFT). In contrast to the quantum Monte Carlo (QMC) method which at low temperatures includes only Ising-like exchange interactions to avoid sign problems, ED permits a treatment of Hund's exchange and other onsite Coulomb interactions on the same footing. The role of finite-size effects caused by the limited number of bath levels in this scheme is studied by analyzing the low-frequency behavior of the subband self-energies as a function of temperature, and by comparing with numerical renormalization group (NRG) results for an effective one-band model. For half-filled, non-hybridizing bands, the metallic and insulating phases are separated by an intermediate mixed phase with an insulating narrow and a bad-metallic wide subband. The wide band in this phase exhibits different degrees of non-Fermi-liquid behavior, depending on the treatment of exchange interactions. Whereas for complete Hund's coupling, infinite lifetime is found at the Fermi level, in the absence of spin-flip and pair-exchange, this lifetime becomes finite. Excellent agreement is obtained both with new NRG and previous QMC/DMFT calculations. These results suggest that-finite temperature ED/DMFT might be a useful scheme for realistic multi-band materials.

cond-mat.str-el↗
arXiv2006

Magnetization dynamics in dysprosium orthoferrites via inverse Faraday effect

The ultrafast non-thermal control of magnetization has recently become feasible in canted antiferromagnets through photomagnetic instantaneous pulses [A.V. Kimel {\it et al.}, Nature {\bf 435}, 655 (2005)]. In this experiment circularly polarized femtosecond laser pulses set up a strong magnetic field along the wave vector of the radiation through the inverse Faraday effect, thereby exciting non-thermally the spin dynamics of dysprosium orthoferrites. A theoretical study is performed by using a model for orthoferrites based on a general form of free energy whose parameters are extracted from experimental measurements. The magnetization dynamics is described by solving coupled sublattice Landau-Lifshitz-Gilbert equations whose damping term is associated with the scattering rate due to magnon-magnon interaction. Due to the inverse Faraday effect and the non-thermal excitation, the effect of the laser is simulated by magnetic field Gaussian pulses with temporal width of the order of hundred femtoseconds. When the field is along the z-axis, a single resonance mode of the magnetization is excited. The amplitude of the magnetization and out-of-phase behavior of the oscillations for fields in z and -z directions are in good agreement with the cited experiment. The analysis of the effect of the temperature shows that magnon-magnon scattering mechanism affects the decay of the oscillations on the picosecond scale. Finally, when the field pulse is along the x-axis, another mode is excited, as observed in experiments. In this case the comparison between theoretical and experimental results shows some discrepancies whose origin is related to the role played by anisotropies in orthoferrites.

cond-mat.other↗