arXiv subjects

J. Merino

Publications and source records attributed to J. Merino.

At least 37 records · Page 2Linked to original sources

arXiv2011

Geometrical frustration effects on charge-driven quantum phase transitions

The interplay of Coulomb repulsion and geometrical frustration on charge-driven quantum phase transitions is explored. The ground state phase diagram of an extended Hubbard model on an anisotropic triangular lattice relevant to quarter-filled layered organic materials contains homogeneous metal, 'pinball' and three-fold charge ordered metallic phases. The stability of the 'pinball' phase occurring for strong Coulomb repulsions is found to be strongly influenced by geometrical frustration. A comparison with a spinless model reproduces the transition from the homogeneous metallic phase to a pinball liquid, which indicates that the spin correlations should play a much smaller role than the charge correlations in the metallic phase close to the charge ordering transition. Spin degeneracy is, however, essential to describe the dependence of the system on geometrical frustration. Based on finite temperature Lanczos diagonalization we find that the effective Fermi temperature scale, T*, of the homogeneous metal vanishes at the quantum phase transition to the ordered metallic phase driven by the Coulomb repulsion. Above this temperature scale 'bad' metallic behavior is found which is robust against geometrical frustration in general. Quantum critical phenomena are not found whenever nesting of the Fermi surface is strong, possibly indicating a first order transition instead. 'Reentrant' behavior in the phase diagram is encountered whenever the 2kF-CDW instability competes with the Coulomb driven three-fold charge order transition. The relevance of our results to the family of quarter-filled materials: theta-(BEDT-TTF)2X is discussed.

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arXiv2009

Unconventional metallic conduction in two-dimensional Hubbard-Wigner lattices

The interplay between long-range and local Coulomb repulsion in strongly interacting electron systems is explored through a two-dimensional Hubbard-Wigner model. An unconventional metallic state is found in which collective low-energy excitations characteristic of the Wigner crystal induce a flow of electrical current despite the absence of one-electron spectral weight at the Fermi surface. Photoemission experiments on certain quarter-filled layered molecular crystals should observe a gap in the excitation spectrum whereas optical spectroscopy should find a finite Drude weight indicating metallic behavior.

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arXiv2009

Ionic Hubbard model on a triangular lattice for Na_0.5CoO_2, Rb_0.5CoO_2 and K_0.5CoO_2: Mean-field slave boson theory

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 light band is always filled for t>0, but only becomes filled for |Delta/t|>=1.5 for t<0, where Delta is the difference in the site energies of the two sublattices. A metal--charge transfer insulator transition occurs at |Delta/t|=5.0 for t>0 and |Delta/t|=8.0 for t<0. In the charge transfer insulator complete charge disproportionation occurs: one sublattice is filled and the other in half filled. We compare our results with exact diagonalisation calculations and experiments on Na_0.5CoO_2, and discuss the relevance of our results to Rb_0.5CoO_2 and K_0.5CoO_2. In particular we propose a resolution of seemingly contradictory experimental results on Na_0.5CoO_2. Many experiments suggest that there is a charge gap, yet quantum oscillations are observed suggesting the existence of quasiparticle states at arbitrarily low excitation energies. We argue that the heavy band is gapped while the light band, which contains less than 1 charge carrier per 100 unit cells, remains ungapped.

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arXiv2009

Electronic and magnetic properties of the ionic Hubbard model on the striped triangular lattice at 3/4 filling

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 depending on the sign of the hopping matrix element, t. We identify the "ring" exchange process around a triangular plaquette which determines the sign of the magnetic interactions. Exact diagonalization calculations are performed on the model for a wide range of parameters and compared to the strong coupling expansion. The regime U >> Δ~ |t| and t<0 is relevant to Na05CoO2. The calculated optical conductivity and the spectral density are discussed in the light of recent experiments on Na05CoO2.

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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.

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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.

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arXiv2007

Quasiparticles at the verge of localization near the Mott metal-insulator transition in a two-dimensional material

The dynamics of charge carriers close to the Mott transition is explored theoretically and experimentally in the quasi two-dimensional organic charge-transfer salt $κ$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br$_x$Cl$_{1-x}$, with varying Br content. The frequency dependence of the conductivity deviates significantly from simple Drude model behavior: there is a strong redistribution of spectral weight as the Mott transition is approached and with temperature. The effective mass of the quasiparticles increases considerably when coming close to the insulating phase. A dynamical mean-field-theory treatment of the relevant Hubbard model gives a good quantitative description of the experimental data.

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arXiv2006

Electronic properties of correlated metals in the vicinity of a charge order transition: optical spectroscopy of $α$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ ($M$ = NH$_4$, Rb, Tl)

The infrared spectra of the quasi-two-dimensional organic conductors $α$-(BEDT-TTF)$_2$$M$Hg(SCN)$_4$ ($M$ = NH$_4$, Rb, Tl) were measured in the range from 50 to 7000 \cm down to low temperatures in order to explore the influence of electronic correlations in quarter-filled metals. The interpretation of electronic spectra was confirmed by measurements of pressure dependant reflectance of $α$-(BEDT-TTF)$_2$KHg(SCN)$_4$ at T=300 K. The signatures of charge order fluctuations become more pronounced when going from the NH$_4$ salt to Rb and further to Tl compounds. On reducing the temperature, the metallic character of the optical response in the NH$_4$ and Rb salts increases, and the effective mass diminishes. For the Tl compound, clear signatures of charge order are found albeit the metallic properties still dominate. From the temperature dependence of the electronic scattering rate the crossover temperature is estimated below which the coherent charge-carriers response sets in. The observations are in excellent agreement with recent theoretical predictions for a quarter-filled metallic system close to charge order.

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arXiv2006

Non-Fermi liquid behavior in nearly charge ordered layered metals

Non-Fermi liquid behavior is shown to occur in two-dimensional metals which are close to a charge ordering transition driven by the Coulomb repulsion. A linear temperature dependence of the scattering rate together with an increase of the electron effective mass occur above T*, a temperature scale much smaller than the Fermi temperature. It is shown that the anomalous temperature dependence of the optical conductivity of the quasi-two-dimensional organic metal alpha-(BEDT-TTF)2MHg(SCN)4, with M=NH4 and Rb, above T*=50-100 K, agrees qualitatively with our predictions for the electronic properties of nearly charge ordered two-dimensional metals.

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arXiv2006

Ferromagnetism, paramagnetism and a Curie-Weiss metal in an electron doped Hubbard model on a triangular lattice

Motivated by the unconventional properties and rich phase diagram of NaxCoO2 we consider the electronic and magnetic properties of a two-dimensional Hubbard model on an isotropic triangular lattice doped with electrons away from half-filling. Dynamical mean-field theory (DMFT) calculations predict that for negative inter-site hopping amplitudes (t<0) and an on-site Coulomb repulsion, U, comparable to the bandwidth, the system displays properties typical of a weakly correlated metal. In contrast, for t>0 a large enhancement of the effective mass, ferromagnetism and a Curie-Weiss magnetic susceptibility are found in a broad electron doping range. Our observation of Nagaoka ferromagnetism is consistent with the A-type antiferromagnetism (i.e. ferromagnetic layers stacked antiferromagnetically) observed in neutron scattering experiments on NaxCoO2. We propose that `Curie-Weiss metal' phase observed in NaxCoO2 is a consequence of the crossover from ``bad metal'' with incoherent quasiparticles at temperatures T>T* and Fermi liquid behavior with enhanced parameters below T*, where T* is a low energy coherence scale induced by strong local Coulomb electron correlations. We propose a model which contains the charge ordering phenomena observed in the system which, we propose, drives the system close to the Mott insulating phase even at large dopings.

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arXiv2005

Signatures of electron-electron correlations in the optical spectra of $α$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ ($M$=NH$_4$ and Rb)

We interpret the optical spectra of $α$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ (M=NH$_4$ and Rb) in terms of a 1/4 filled metallic system close to charge ordering and show that in the conductivity spectra of these compounds a fraction of the spectral weight is shifted from the Drude-peak to higher frequencies due to strong electronic correlations. Analyzing the temperature dependence of the electronic parameters, we distinguish between different aspects of the influence of electronic correlations on optical properties. We conclude, that the correlation effects are slightly weaker in the NH$_4$ compound compared to the Rb one.

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arXiv2004

Role of surface states in STM spectroscopy of (111) metal surfaces with Kondo adsorbates

A nearly-free-electron (NFE) model to describe STM spectroscopy of (111) metal surfaces with Kondo impurities is presented. Surface states are found to play an important role giving a larger contribution to the conductance in the case of Cu(111) and Au(111) than Ag(111) surfaces. This difference arises from the farther extension of the Ag(111) surface state into the substrate. The different line shapes observed when Co is adsorbed on different substrates can be explained from the position of the surface band onset relative to the Fermi energy. The lateral dependence of the line shape amplitude is found to be bulk-like for R|| < 4 Amstrongs and surface-like at larger distances, in agreement with experimental data.

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arXiv2003

Dynamical 1/N approach to time-dependent currents through quantum dots

A systematic truncation of the many-body Hilbert space is implemented to study how electrons in a quantum dot attached to conducting leads respond to time-dependent biases. The method, which we call the dynamical 1/N approach, is first tested in the most unfavorable case, the case of spinless fermions (N=1). We recover the expected behavior, including transient ringing of the current in response to an abrupt change of bias. We then apply the approach to the physical case of spinning electrons, N=2, in the Kondo regime for the case of infinite intradot Coulomb repulsion. In agreement with previous calculations based on the non-crossing approximation (NCA), we find current oscillations associated with transitions between Kondo resonances situated at the Fermi levels of each lead. We show that this behavior persists for a more realistic model of semiconducting quantum dots in which the Coulomb repulsion is finite.

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arXiv2003

Low-Frequency Optical Properties of $β^{\prime\prime}$-(BEDO- TTF)$_5$[CsHg(SCN)$_4$]$_2$: Indications of Electronic Correlations in a 1/5-Filled Two-Dimensional Conductor

The polarized reflectivity of $β^{\prime\prime}$-(BEDO-TTF)$_5$[CsHg(SCN)$_4$]$_2$ is studied in the infrared range between 60 cm-1 and 6000 cm-1 from room temperature down to 10 K. Already at T=300 K a pseudogap in the optical conductivity is present of about 300 cm-1; the corresponding maximum in the spectrum shifts to lower frequencies as the temperature decreases. In contrast to quarter-filled BEDT-TTF-based conductors of the $β^{\prime\prime}$-phase a robust Drude component in the conductivity spectra is observed which we ascribe to the larger fraction of charge carriers associated with the 1/5-filling of the conduction band. This observation is corroborated by exact diagonalization calculations on an extended Hubbard model on a square lattice for different fillings. A broad band at 4000 cm-1 which appears for the electric field polarized parallel to the stacks of the BEDO-TTF molecules is associated to structural modulations in the stacks; these modulations lead to a rise of the dc and microwave resistivity in 100 to 30 K temperature range.

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arXiv2003

Simple model for scanning tunneling spectroscopy of noble metal surfaces with adsorbed Kondo impurities

A simple model is introduced to describe conductance measurements between a scanning tunneling microscope (STM) tip and a noble metal surface with adsorbed transition metal atoms which display the Kondo effect. The model assumes a realistic parameterization of the potential created by the surface and a d3z2-r2 orbital for the description of the adsorbate. Fano lineshapes associated with the Kondo resonance are found to be sensitive to details of the adsorbate-substrate interaction. For instance, bringing the adsorbate closer to the surface leads to more asymmetric lineshapes while their dependence on the tip distance is weak. We find that it is important to use a realistic surface potential, to properly include the tunnelling matrix elements to the tip and to use substrate states which are orthogonal to the adsorbate and tip states. An application of our model to Co adsorbed on Cu explains the difference in the lineshapes observed between Cu(100) and Cu(111) surfaces.

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arXiv2003

Dynamical properties of a strongly correlated model for quarter-filled layered organic molecular crystals

The dynamical properties of an extended Hubbard model, which is relevant to quarter-filled layered organic molecular crystals, are analyzed. We have computed the dynamical charge correlation function, spectral density, and optical conductivity using Lanczos diagonalization and large-N techniques. As the ratio of the nearest-neighbour Coulomb repulsion, V, to the hopping integral, t, increases there is a transition from a metallic phase to a charge ordered phase. Dynamical properties close to the ordering transition are found to differ from the ones expected in a conventional metal. Large-N calculations display an enhancement of spectral weight at low frequencies as the system is driven closer to the charge ordering transition in agreement with Lanczos calculations. As V is increased the charge correlation function displays a plasmon-like mode which, for wavevectors close to (pi,pi), increases in amplitude and softens as the charge ordering transition is approached. We propose that inelastic X-ray scattering be used to detect this mode. Large-N calculations predict superconductivity with dxy symmetry close to the ordering transition. We find that this is consistent with Lanczos diagonalization calculations, on lattices of 20 sites, which find that the binding energy of two holes becomes negative close to the charge ordering transition.

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arXiv2002

Competition between Charge Ordering and Superconductivity in Layered Organic Conductors $α$-(BEDT-TTF)$_2M$Hg(SCN)$_4$ (M = K, NH$_4$)

While the optical properties of the superconducting salt $α$-(BEDT-TTF)$_2$NH$_4$Hg(SCN)$_4$ remain metallic down to 2 K, in the non-superconducting K-analog a pseudogap develops at frequencies of about 200 cm$^{-1}$ for temperatures T < 200 K. Based on exact diagonalisation calculations on an extended Hubbard model at quarter-filling we argue that fluctuations associated with short range charge ordering are responsible for the observed low-frequency feature. The different ground states, including superconductivity, are a consequence of the proximity of these compounds to a quantum phase charge-ordering transition driven by the intermolecular Coulomb repulsion.

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arXiv2002

Metal-insulator transition and charge ordering in the extended Hubbard model at one-quarter filling

We study with exact diagonalization the zero temperature properties of the quarter-filled extended Hubbard model on a square lattice. We find that increasing the ratio of the intersite Coulomb repulsion, $V$, to the band width drives the system from a metal to a charge ordered insulator. The evolution of the optical conductivity spectrum with increasing $V$ is compared to the observed optical conductivity of several layered molecular crystals with the theta and beta'' crystal structures.

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