arXiv subjects

Raymond Frésard

Publications and source records attributed to Raymond Frésard.

At least 19 recordsLinked to original sources

arXiv2024

Charge Collective Modes in Correlated Electron Systems: Plasmons Beyond the Random Phase Approximation

Elucidating the impact of strong electronic interactions on the collective excitations of metallic systems has been of longstanding interest, mainly due to the inadequacy of the random phase approximation (RPA) in the strongly correlated regime. Here, we adopt our newly developed radial Kotliar and Ruckenstein slave boson representation to analyze the charge excitation spectrum of a Hubbard model, extended with long range interactions. Working on the face centered cubic lattice, at half filling, and in different coupling regimes ranging from uncorrelated to the metal-to-insulator transition, we compare our results to conventional RPA as a benchmark. We focus on the influence of the local and long range couplings on the particle-hole excitation continuum and the plasmon and upper Hubbard band collective modes. Beyond the weak coupling regime, we find numerous quantitative and even qualitative discrepancies between our method and standard RPA. Our work thus deepens the understanding of charge collective modes in correlated systems, and lays the foundations for future studies of a broad series of materials.

cond-mat.str-el↗

arXiv2023

Phase coexistence in a half-filled extended Hubbard model

In this Letter we analyze the coexisting ordered phases that arise in the half-filled $\varepsilon$-t-U-V extended Hubbard Model on the square lattice when tackled within the Kotliar andRuckenstein slave boson representation in the thermodynamical limit. Particular emphasis is put on the dependence of the quasiparticle dispersions, the gaps, the spin-resolved renormalization factors, and the distribution of double occupancy on the microscopical parameters of the model. Our calculations are performed in a parameter range that is most suitable for resistive switching. In particular, the main contributions to the gaps are shown to either arise from $\varepsilon$ in the weak coupling regime, or from U and V when they are the largest scales. The gaps are thus from joint spin and charge origin, and so are the order parameters.

cond-mat.str-el↗

arXiv2023

Spin and charge modulations of a half-filled extended Hubbard model

We introduce and analyze an extended Hubbard model, in which intersite Coulomb interaction as well as a staggered local potential (SLP) are considered, on the square lattice at half band filling, in the thermodynamic limit. Using both Hartree-Fock approximation and Kotliar and Ruckenstein slave boson formalism, we show that the model harbors charge order (CO) as well as joint spin and charge modulations (SCO) at finite values of the SLP, while the spin density wave (SDW) is stabilized for vanishing SLP, only. We determine their phase boundaries and the variations of the order parameters in dependence on the SLP, as well as on the on-site and nearest-neighbor interactions. Domains of coexistence of CO and SCO phases, suitable for resistive switching experiments, are unraveled. We show that the novel SCO systematically turns into the more conventional SDW phase when the zero-SLP limit is taken. We also discuss the nature of the different phase transitions, both at zero and finite temperature. In the former case, no continuous CO to SDW (or SCO) phase transition occurs. In contrast, a paramagnetic phase (PM), which is accompanied with continuous phase transitions towards both spin or charge ordered phases, sets in at finite temperature. A good quantitative agreement with numerical simulations is demonstrated, and a comparison between the two used approaches is performed.

cond-mat.str-el↗

arXiv2022

Effect of the next-nearest-neighbor hopping on the charge collective modes in the paramagnetic phase of the Hubbard model

The charge dynamical response function of the $t-t'-U$ Hubbard model is investigated on the square lattice in the thermodynamical limit. The correlation function is calculated from Gaussian fluctuations around the paramagnetic saddle-point within the Kotliar and Ruckenstein slave-boson representation. The next-nearest-neighbor hopping only slightly affects the renormalization of the quasiparticle mass. In contrast a negative $t'/t$ notably decreases (increases) their velocity, and hence the zero-sound velocity, at positive (negative) doping. For low (high) density $n \lesssim 0.5$ ($n \gtrsim 1.5$) we find that it enhances (reduces) the damping of the zero-sound mode. Furthermore it softens (hardens) the upper-Hubbard-band collective mode at positive (negative) doping. It is also shown that our results differ markedly from the random phase approximation in the strong-coupling limit, even at high doping, while they compare favorably with existing quantum Monte Carlo numerical simulations.

cond-mat.str-el↗

arXiv2022

Structural study and evaluation of thermoelectric properties of single-phase isocubanite (CuFe2S3) synthesized via an ultra-fast efficient microwave radiation technique

The current state-of-the-art thermoelectric materials are generally composed of expensive, scarce, and toxic elements. In this respect, copper-based sulfide compounds have emerged as viable alternatives. Herein, we report for the first time the successful synthesis of single-phase cubic isocubanite CuFe2S3 using mechanical-alloying combined with microwave-assisted synthesis. The isocubanite phase synthesized via this ultra-fast out-of-equilibrium process exhibits a maximum thermoelectric figure of merit, zTmax ~ 0.14 at 673 K. Besides the thermoelectric properties, insights about the structure of isocubanite, based on the refinement of X-ray diffraction data and first principles calculations, are also investigated in detail. It confirms that the Cu-Fe cations in synthetic isocubanite overwhelmingly occupy the 4d sites of the cubic structure in an inherently disordered fashion.

cond-mat.mtrl-sci↗

arXiv2019

Combining complex and radial slave boson fields within the Kotliar-Ruckenstein representation of correlated impurities

The gauge symmetry group of any slave boson representation allows to gauge away the phase of bosonic fields. One benefit of this radial field formulation is the elimination of spurious Bose condensations when saddle-point approximation is performed. Within the Kotliar-Ruckenstein representation, three of the four bosonic fields can be radial while the last one has to remain complex. In this work, we present the procedure to carry out the functional integration involving constrained fermionic fields, complex bosonic fields, and radial bosonic fields. The correctness of the representation is verified by exactly evaluating the partition function and the Green's function of the Hubbard model in the atomic limit.

cond-mat.str-el↗

arXiv2019

A 3D Tight-Binding Model for La-Based Cuprate Superconductors

Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of their conduction band. We construct a minimal tight-binding model entailing eight orbitals, two of them involving apical oxygen ions. Parameter optimization allows to almost perfectly reproduce the three-dimensional conduction band as obtained from density functional theory (DFT). We discuss how each parameter entering this multiband model influences it, and show that the peculiar form of its dispersion severely constraints the parameter values. We then evidence that standard perturbative derivation of an effective one-band model is poorly converging because of the comparatively small value of the charge transfer gap. Yet, this allows us to unravel the microscopical origin of the in-plane and out-of-plane hopping amplitudes. An alternative approach to the computation of the tight-binding parameters of the effective model is presented and worked out. It results that the agreement with DFT is preserved provided longer-ranged hopping amplitudes are retained. A comparison with existing models is also performed. Finally, the Fermi surface, showing staggered pieces alternating in size and shape, is compared to experiment, with the density of states also being calculated.

cond-mat.supr-con↗

arXiv2017

Unconventional aspects of electronic transport in delafossite oxides

The electronic transport properties of the delafossite oxides ABO$_2$ are usually understood in terms of two well separated entities, namely, the triangular A$^+$ and (BO$_2$)$^-$ layers. Here we review several cases among this extensive family of materials where the transport depends on the interlayer coupling and displays unconventional properties. We review the doped thermoelectrics based on CuRhO$_2$ and CuCrO$_2$, which show a high-temperature recovery of Fermi-liquid transport exponents, as well as the highly anisotropic metals PdCoO$_2$, PtCoO$_2$ and PdCrO$_2$ where the sheer simplicity of the Fermi surface leads to unconventional transport. We present some of the theoretical tools that have been used to investigate these transport properties and review what can and cannot be learned from the extensive set of electronic structure calculations that have been performed.

cond-mat.mtrl-sci↗

arXiv2017

Magnetoelectric properties of the multiferroic CuCrO$_2$ studied by means of ab initio calculations and Monte Carlo simulations

Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO$_2$ below its Néel temperature $T_N$, we investigate its magnetic and ferroelectric properties using ab initio calculations and Monte Carlo simulations. Exchange interactions up to the third nearest neighbors in the $ab$ plane, inter-layer interaction and single ion anisotropy constants in CuCrO$_2$ are estimated by series of density functional theory calculations. In particular, our results evidence a hard axis along the [110] direction due to the lattice distortion that takes place along this direction below $T_N$. Our Monte Carlo simulations indicate that the system possesses a Néel temperature $T_N\approx27$ K very close to the ones reported experimentally ($T_N = 24-26$ K). Also we show that the ground state is a proper-screw magnetic configuration with an incommensurate propagation vector pointing along the [110] direction. Moreover, our work reports the emergence of spin helicity below $T_N$ which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model. We confirm the electric control of spin helicity by simulating $P$-$E$ hysteresis loops at various temperatures.

cond-mat.mtrl-sci↗

arXiv2017

Particle-hole symmetry of charge excitation spectra in the paramagnetic phase of the Hubbard model

The Kotliar and Ruckenstein slave-boson representation of the Hubbard model allows to obtain an approximation of the charge dynamical response function resulting from the Gaussian fluctuations around the paramagnetic saddle-point in analytical form. Numerical evaluation in the thermodynamical limit yields charge excitation spectra consisting of a continuum, a gapless collective mode with anisotropic zero-sound velocity, and a correlation induced high-frequency mode at $ω\approx U$. In this work we show that this analytical expression obeys the particle-hole symmetry of the model on any bipartite lattice with one atom in the unit cell. Other formal aspects of the approach are also addressed.

cond-mat.str-el↗

arXiv2017

Collective modes in the paramagnetic phase of the Hubbard model

The charge dynamical response function of the Hubbard model is investigated on the square lattice in the thermodynamical limit. The obtained charge excitation spectra consist of a continuum, a gapless collective mode with anisotropic zero-sound velocity, and a correlation induced high-frequency mode at $ω\approx U$. The correlation function is calculated from Gaussian fluctuations around the paramagnetic saddle-point within the Kotliar and Ruckenstein slave-boson representation. Its dependence on the on-site Coulomb repulsion $U$ and density is studied in detail. An approximate analytical expression of the high frequency mode, that holds for any lattice with one atom in the unit cell, is derived. Comparison with numerical simulations, perturbation theory and the polarization potential theory is carried out. We also show that magnetic instabilities tend to vanish for $T\gtrsim t/6$, and finite temperature phase diagrams are established.

cond-mat.str-el↗

arXiv2017

Phaseless quantum Monte-Carlo approach to strongly correlated superconductors with stochastic Hartree-Fock-Bogoliubov wavefunctions

The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging independent-particle states undergoing a Brownian motion in imaginary-time. Here, we extend the approach to a random walk in the space of Hartree-Fock-Bogoliubov (HFB) vacua that are better suited for superconducting or superfluid systems. Well-controlled statistical errors are ensured by constraining stochastic paths with the help of a trial wavefunction, also guiding the dynamics and in the form of a linear combination of HFB ansätze. Estimates for the observables are reconstructed through an extension of Wick's theorem to matrix elements between HFB product states. The usual combinatory complexity associated to the application of this theorem for four- and more- body operators is bypassed with a compact expression in terms of Pfaffians. The limiting case of a stochastic motion within Slater determinants but guided with HFB trial wavefunctions is also considered. Finally, exploratory results for the spin polarized Hubbard model in the attractive regime are presented.

cond-mat.str-el↗

arXiv2017

Capacitance and compressibility of heterostructures with strong electronic correlations

Strong electronic correlations related to a repulsive local interaction suppress the electronic compressibility in a single-band model, and the capacitance of a corresponding metallic film is directly related to its electronic compressibility. Both statements may be altered significantly when two extensions to the system are implemented which we investigate here: (i) we introduce an attractive nearest-neighbor interaction $V$ as antagonist to the repulsive on-site repulsion $U$, and (ii) we consider nano-structured multilayers (heterostructures) assembled from two-dimensional layers of these systems. We determine the respective total compressibility $κ$ and capacitance $C$ of the heterostructures within a strong coupling evaluation, which builds on a Kotliar-Ruckenstein slave-boson technique. Whereas the capacitance $C(n)$ for electronic densities $n$ close to half-filling is suppressed---illustrated by a correlation induced dip in $C(n)$---it may be appreciably enhanced close to a van Hove singularity. Moreover, we show that the capacitance may be a non-monotonic function of $U$ close to half-filling for both attractive and repulsive $V$. The compressibility $κ$ can differ from $C$ substantially, as $κ$ is very sensitive to internal electrostatic energies which in turn depend on the specific set-up of the heterostructure. In particular, we show that a capacitor with a polar dielectric has a smaller electronic compressibility and is more stable against phase separation than a standard non-polar capacitor with the same capacitance.

cond-mat.str-el↗

arXiv2015

Impact of short-range order on transport properties of the two-dimensional metal PdCrO$_2$

We study the Hall and Nernst effects across the antiferromagnetic transition that reconstructs the quasi-2D Fermi surface of the metallic local moment antiferromagnet PdCrO$_2$. We show that non- monotonic temperature dependence in the Hall effect and a sign change in the Nernst effect above the ordering temperature cannot be understood within a simple single-band transport model. The inclusion of coherent scattering by critical antiferromagnetic fluctuations can qualitatively account for these features in the transport coefficients. We discuss the implications of this for the pseudogap phase of the cuprate superconductors, which have a similar Fermi surface and where the same transport signatures are observed.

cond-mat.mes-hall↗

arXiv2015

Fermi-liquid Landau parameters for a nondegenerate band: Spin and charge instabilities in the extended Hubbard model

We investigate the Landau parameters for the instabilities in spin and charge channels in the nondegenerate extended Hubbard model with intersite Coulomb and exchange interactions. To this aim we use the spin rotationally invariant slave boson approach and we determine the necessary inverse propagator matrix. The analytically derived spin Landau parameter $F_0^a$ for the half filled band uncovers the intrinsic instability of the nondegenerate Hubbard model towards ferromagnetism --- negative intersite exchange interaction triggers a ferromagnetic instability at half filling before the metal-insulator transition, indicated by the divergence of the magnetic susceptibility at $F_0^a=-1$. This result is general and the instability occurs in the strongly correlated metallic regime for any lattice, in three or two dimensions. Next as an illustrative example we present numerical results obtained for the cubic lattice with nearest neighbor exchange $J$ and Coulomb $V$ elements and arbitrary electron density. One finds that the range of small doping near half filling is the most unstable one towards spin polarization, but only in the case of ferromagnetic intersite exchange $J<0$. Charge Landau parameter $F_0^s$ is lowered near half filling by increasing $U$ when the intersite Coulomb interaction $V$ is attractive, but in contrast to $F_0^a$ at $J<0$ it requires an attraction beyond a critical value $V_c$ to generate the divergence of the charge susceptibility at $F_0^s=-1$ in the metallic phase. This instability was found for a broad range of electronic filling away from half filling for moderate attraction.

cond-mat.str-el↗

arXiv2014

Large anisotropic thermal conductivity of intrinsically two-dimensional metallic oxide PdCoO$_2$

The highly conductive layered metallic oxide \pdcoo{} is a near-perfect analogue to an alkali metal in two dimensions. It is distinguished from other two-dimensional electron systems where the Fermi surface does not reach the Brillouin zone boundary by a high planar electron density exceeding $10^{15}$ cm$^{-2}$. The simple single-band quasi-2D electronic structure results in strongly anisotropic transport properties and limits the effectiveness of electron-phonon scattering. Measurements on single crystals in the temperature range from 10-300K show that the thermal conductivity is much more weakly anisotropic than the electrical resistivity, as a result of significant phonon heat transport. The in-plane thermoelectric power is linear in temperature at 300\,K and displays a purity-dependent peak around 50K. Given the extreme simplicity of the band-structure, it is possible to identify this peak with phonon drag driven by normal electron-phonon scattering processes.

cond-mat.str-el↗

arXiv2012

Exotic spin, charge and pairing correlations of the two-dimensional doped Hubbard model: a symmetry entangled mean-field approach

Intertwining of spin, charge and pairing correlations in the repulsive two-dimensional Hubbard model is shown through unrestricted variational calculations, with projected wavefunctions free of symmetry breaking. A crossover from incommensurate antiferromagnetism to stripe order naturally emerges in the hole-doped region when increasing the on-site coupling. Although effective pairing interactions are identified, they are strongly fragmented in several modes including d-wave pairing and more exotic channels related to an underlying stripe. We demonstrate that the entanglement of a mean-field wavefunction by symmetry restoration can largely account for interaction effects.

cond-mat.str-el↗

arXiv2011

Thermoelectric transport properties of an apparent Fermi liquid: Relation to an analytic anomaly in the density of states and application to hole-doped delafossites

Through the motivation of the recent discovery of dispersionless regions in the band structure of the delafossites, a model density of states of free fermions including a discontinuity as analytical anomaly is studied. The resulting temperature dependence of the chemical potential is obtained both exactly and by different approximation schemes which are then discussed thoroughly. This includes the introduction of an approximation of the polylogarithm difference which is capable of accessing a parameter range neither covered by Sommerfeld expansion nor by Boltzmann approximation. It is found that the Fermi temperature and several other temperature scales may be very low, giving rise to experimentally observable behaviours differing from the one described by Fermi liquid theory. In particular, two kinds of apparent Fermi liquid behaviour emerge at intermediate temperatures. This behaviour is related to recent transport data reported for CuCr(1-x)MgxO2 [A. Maignan et. al, Solid State Commun. 149, 962 (2009)] and CuRh(1-x)MgxO2 [A. Maignan et. al, Phys. Rev. B 80, 115103 (2009)] by means of the temperature independent correlation functions ratio approximation. In this way an effective density of states as well as the effective charge carrier density of these materials are determined. Furthermore, conclusions about the specific heat of the latter material are drawn which presents particular effects of the analytical anomaly.

cond-mat.mtrl-sci↗