arXiv subjects

G. Kotliar

Publications and source records attributed to G. Kotliar.

At least 73 records · Page 4Linked to original sources

arXiv2012

Model of the electron-phonon interaction and optical conductivity of Ba$_{1-x}$K$_x$BiO$_3$ superconductors

We investigate the physical properties of the Ba$_{1-x}$K$_x$BiO$_3$ compounds with a focus on the optical properties. Results from the simple Holstein model, describing a single band coupled to an oxygen breathing mode with parameters derived from first principles calculations, are in excellent agreement with a broad range of experimental information. It accounts for an insulating parent compound at $x=0$ %, with a direct- (optical) and an indirect-gap, and a metal insulator transition around $x = 0.38$. Strong electron-phonon coupling leads to spectral weight redistribution over a frequency scale much larger than the characteristic phonon frequency and to strongly anharmonic phonons. We find that the metallic phase in the vicinity of phase boundary is close to the polaronic regime.

cond-mat.str-el↗

arXiv2012

Wigner-Mott scaling of transport near the two-dimensional metal-insulator transition

Electron-electron scattering usually dominates the transport in strongly correlated materials. It typically leads to pronounced resistivity maxima in the incoherent regime around the coherence temperature $T^{*}$, reflecting the tendency of carriers to undergo Mott localization following the demise of the Fermi liquid. This behavior is best pronounced in the vicinity of interaction-driven (Mott-like) metal-insulator transitions, where the $T^{*}$ decreases, while the resistivity maximum $ρ_{max}$ increases. Here we show that, in this regime, the entire family of resistivity curves displays a characteristic scaling behavior $ρ(T)/ρ_{max}\approx F(T/T_{max}),$ while the $ρ_{max}$ and $T_{max}\sim T^{*}$ assume a powerlaw dependence on the quasi-particle effective mass $m^{*}$. Remarkably, precisely such trends are found from an appropriate scaling analysis of experimental data obtained from diluted two-dimensional electron gases in zero magnetic fields. Our analysis provides strong evidence that inelastic electron-electron scattering -- and not disorder effects -- dominates finite temperature transport in these systems, validating the Wigner-Mott picture of the two-dimensional metal-insulator transition.

cond-mat.str-el↗

arXiv2012

Signatures of electronic correlations in iron silicide

The intermetallic FeSi exhibits an unusual temperature dependence in its electronic and magnetic degrees of freedom, epitomized by the crossover from a low temperature non-magnetic semiconductor to a high temperature paramagnetic metal with a Curie-Weiss like susceptibility. Many proposals for this unconventional behavior have been advanced, yet a consensus remains elusive. Using realistic many-body calculations, we here reproduce the signatures of the metal-insulator crossover in various observables: the spectral function, the optical conductivity, the spin susceptibility, and the Seebeck coefficient. Validated by quantitative agreement with experiment, we then address the underlying microscopic picture. We propose a new scenario in which FeSi is a band-insulator at low temperatures and is metalized with increasing temperature through correlation induced incoherence. We explain that the emergent incoherence is linked to the unlocking of iron fluctuating moments which are almost temperature independent at short time scales. Finally, we make explicit suggestions for improving the thermoelectric performance of FeSi based systems.

cond-mat.str-el↗

arXiv2011

Electronic structure of Pu and Am metals by self consistent relativistic GW

We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's time. We compare our GW results with the calculations using local density (LDA) and quasiparticle (QP) approximations and also with scalar-relativistic calculations. By comparing our calculated electronic structures with experimental data, we highlight the importance of both relativistic effects and effects of self-consistency in this GW calculation.

cond-mat.str-el↗

arXiv2011

From antiferromagnetic insulator to correlated metal in pressurized and doped LaMnPO

Widespread adoption of superconducting technologies requires the discovery of new materials with enhanced properties, especially higher superconducting transition temperatures T$_{c}$. The unexpected discovery of high T$_{c}$ superconductivity in cuprates and in materials as diverse as heavy fermions, organic conductors, and endohedrally-doped fullerenes suggests that the highest T$_{c}$s occur when pressure or doping transform the localized and moment-bearing electrons in antiferromagnetic insulators into itinerant and weakly magnetic metals. The absence of this delocalization transition in Fe-based superconductors may limit their T$_{c}$s, but even larger T$_{c}$s may be possible in their isostructural Mn analogs, which are antiferromagnetic insulators like the cuprates. It is generally believed that prohibitively large pressures would be required to suppress the strong Hund's rule coupling in these Mn-based compounds, collapsing the insulating gap and enabling superconductivity. Indeed, no Mn-based compounds are known to be superconductors. The electronic structure calculations and x-ray diffraction measurements presented here challenge these long held beliefs, finding that only modest pressures are required to transform LaMnPO, isostructural to superconducting host LaFeAsO, from an insulating tetragonal structure with a large Mn moment to a gapless orthorhombic structure with a small Mn moment. Proximity to this electronic delocalization transition in LaMnPO results in a highly interacting metallic state, the familiar breeding ground of superconductivity.

cond-mat.str-el↗

arXiv2011

Extended Hubbard model of superconductivity driven by charge fluctuations in iron-pnictides

We present a scenario for iron-pnictide superconductivity mediated by charge fluctuations that are strongly enhanced by Fe-As intersite electronic interactions. Deriving an eight-band extended Hubbard model including Fe 3$d$ and As 4$p$ orbitals for the LaOFeAs family, we show that charge fluctuations induced by $p$-$d$ charge transfer and As orbital polarization interactions in the Fe-pnictogen structure peak at wavevectors $(0, 0)$, and ($π$, 0) and ($π$, $π$) respectively. Intraorbital spin-singlet pairing attraction develops at these wavevectors and the solution of the linearized gap equation shows robust s-wave superconductivity with both $s_\pm$ and $s_{++}$ gap functions.

cond-mat.supr-con↗

arXiv2011

A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation

To elucidate the role played by the transition metal ion in the pnictide materials, we compare the electronic and magnetic properties of BaFe_{2}As_{2} with BaMn_{2}As_{2}. To this end we employ the LDA+Gutzwiller method to analyze the mass renormalizations and the size of the ordered magnetic moment of the two systems. We study a model that contains all five transition metal 3d orbitals together with the Ba-5d and As-4p states (ddp-model) and compare these results with a downfolded model that consists of Fe/Mn d-states only (d-model). Electronic correlations are treated using the multiband Gutzwiller approximation. The paramagnetic phase has also been investigated using LDA+Gutzwiller method with electron density self-consistency. The renormalization factors for the correlated Mn 3d orbitals in the paramagnetic phase of BaMn_{2}As_{2} are shown to be generally smaller than those of BaFe_{2}As_{2}, which indicates that BaMn_{2}As_{2} has stronger electron correlation effect than BaFe_{2}As_{2}. The screening effect of the main As 4p electrons to the correlated Fe/Mn 3d electrons is evident by the systematic shift of the results to larger Hund's rule coupling J side from the ddp-model compared with those from the d-model. A gradual transition from paramagnetic state to the antiferromagnetic ground state with increasing J is obtained for the models of BaFe_{2}As_{2} which has a small experimental magnetic moment; while a rather sharp jump occurs for the models of BaMn_{2}As_{2}, which has a large experimental magnetic moment. The key difference between the two systems is shown to be the d-level occupation. BaMn_{2}As_{2}, with approximately five d-electrons per Mn atom, is for same values of the electron correlations closer to the transition to a Mott insulating state than BaFe_{2}As_{2}. Here an orbitally selective transition, required for a system with close to six electrons only occurs at significantly larger values for the Coulomb interactions.

cond-mat.str-el↗

arXiv2011

Phase diagram, energy scales and nonlocal correlations in the Anderson lattice model

We study the Anderson lattice model with one f-orbital per lattice site as the simplest model which describes generic features of heavy fermion materials. The resistivity and magnetic susceptibility results obtained within dynamical mean field theory (DMFT) for a nearly half-filled conduction band show the existence of a single energy scale $T^*$ which is similar to the single ion Kondo temperature $T_K^o$. To determine the importance of inter-site correlations, we have also solved the model within cellular DMFT (CDMFT) with two sites in a unit cell. The antiferromagnetic region on the phase diagram is much narrower than in the single-site solution, having a smaller critical hybridization $V_c$ and Néel temperature $T_N$. At temperatures above $T_N$ the nonlocal correlations are small, and the DMFT paramagnetic solution is in this case practically exact, which justifies the ab initio LDA+DMFT approach in theoretical studies of heavy fermions. Strong inter-site correlations in the CDMFT solution for $T<T_N$, however, indicate that they have to be properly treated in order to unravel the physical properties near the quantum critical point.

cond-mat.str-el↗

arXiv2011

Electronic Structure and Correlation Effects in PuCoIn5 as compared to PuCoGa5

Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory (DFT) within the generalized gradient approximation (GGA) together with dynamical mean-field theory (DMFT), we present a comparative study of the electronic structure of PuCoIn5 with the related material, PuCoGa5. Overall, a similar GGA-based electronic structure, including the density of states, energy dispersion, and Fermi surface topology, was found for both compounds. The GGA Pu 5f band was narrower in PuCoIn5 than in PuCoGa5, resulting in an effective reduction of Kondo screening in the former system, as also shown by DMFT calculations. This phenomenon is due to the expanded lattice for PuCoIn5.

cond-mat.str-el↗

arXiv2011

Electronic correlations and unconventional spectral weight transfer in BaFe$_{2-x}$Co$_{x}$As$_{2}$

We report an infrared optical study of the pnictide high-temperature superconductor BaFe$_{1.84}$Co$_{0.16}$As$_{2}$ and its parent compound BaFe$_{2}$As$_{2}$. We demonstrate that electronic correlations are moderately strong and do not change across the spin-density wave transition or with doping. By examining the energy scale and direction of spectral weight transfer, we argue that Hund's coupling \emph{J} is the primary mechanism that gives rise to correlations.

cond-mat.str-el↗

arXiv2011

Thermal and electrical transport in the spin density wave antiferromagnet CaFe$_{4}$As$_{3}$

We present here measurements of the thermopower, thermal conductivity, and electrical resistivity of the newly reported compound CaFe4As3. Evidence is presented from specific heat and electrical resistivity measurements that a substantial fraction of the Fermi surface survives the onset of spin density wave (SDW) order at the Neel temperature TN=88 K, and its subsequent commensurate lockin transition at T2=26.4 K. The specific heat below T2 consists of a normal metallic component from the ungapped parts of the Fermi surface, and a Bardeen-Cooper- Schrieffer (BCS) component that represents the SDW gapping of the Fermi surface. A large Kadowaki-Woods ratio is found at low temperatures, showing that the ground state of CaFe4As3 is a strongly interacting Fermi liquid. The thermal conductivity of CaFe4As3 is an order of magnitude smaller than those of conventional metals at all temperatures, due to a strong phonon scattering. The thermoelectric power displays a sign change from positive to negative indicating that a partial gap forms at the Fermi level with the onset of commensurate spin density wave order at T2=26.4 K. The small value of the thermopower and the enhancements of the resistivity due to gap formation and strong quasiparticle interactions offset the low value of the thermal conductivity, yielding only a modest value for the thermoelectric figure of merit Z < 5x10^-6 1/K in CaFe4As3. The results of ab initio electronic structure calculations are reported, confirming that the sign change in the thermopower at T2 is reflected by a sign change in the slope of the density of states at the Fermi level. Values for the quasiparticle renormalization are derived from measurements of the specific heat and thermopower, indicating that as T->0, CaFe4As3 is among the most strongly correlated of the known Fe-based pnictide and chalcogenide systems.

cond-mat.str-el↗

arXiv2011

Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5

In Cerium-based heavy electron materials, the 4f electron's magnetic moments bind to the itinerant quasiparticles to form composite heavy quasiparticles at low temperature. The volume of the Fermi surfacein the Brillouin zone incorporates the moments to produce a "large FS" due to the Luttinger theorem. When the 4f electrons are localized free moments, a "small FS" is induced since it contains only broad bands of conduction spd electrons. We have addressed theoretically the evolution of the heavy fermion FS as a function of temperature, using a first principles dynamical mean-field theory (DMFT) approach combined with density functional theory (DFT+DMFT). We focus on the archetypical heavy electrons in CeIrIn5, which is believed to be near a quantum critical point. Upon cooling, both the quantum oscillation frequencies and cyclotron masses show logarithmic scaling behavior (~ ln(T_0/T)) with different characteristic temperatures T_0 = 130 and 50 K, respectively. The resistivity coherence peak observed at T ~ 50 K is the result of the competition between the binding of incoherent 4f electrons to the spd conduction electrons at Fermi level and the formation of coherent 4f electrons.

cond-mat.str-el↗

arXiv2011

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides

The iron pnictide and chalcogenide compounds are a subject of intensive investigations due to their high temperature superconductivity.\cite{a-LaFeAsO} They all share the same structure, but there is significant variation in their physical properties, such as magnetic ordered moments, effective masses, superconducting gaps and T$_c$. Many theoretical techniques have been applied to individual compounds but no consistent description of the trends is available \cite{np-review}. We carry out a comparative theoretical study of a large number of iron-based compounds in both their magnetic and paramagnetic states. We show that the nature of both states is well described by our method and the trends in all the calculated physical properties such as the ordered moments, effective masses and Fermi surfaces are in good agreement with experiments across the compounds. The variation of these properties can be traced to variations in the key structural parameters, rather than changes in the screening of the Coulomb interactions. Our results provide a natural explanation of the strongly Fermi surface dependent superconducting gaps observed in experiments\cite{Ding}. We propose a specific optimization of the crystal structure to look for higher T$_c$ superconductors.

cond-mat.str-el↗

arXiv2010

Dynamical Mean-Field Theory for Molecular Electronics: Electronic Structure and Transport Properties

We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional theory calculations with the dynamical mean-field theory. While the density functional calculation yields a static mean-field description of the weakly interacting electrons, the dynamical mean-field theory explicitly takes into account the dynamical correlations of the strongly interacting d- or f-electrons of transition metal atoms. As an example we calculate the electronic structure and conductance of Ni nanocontacts between Cu electrodes. We find that the dynamical correlations of the Ni 3d-electrons give rise to quasi-particle resonances at the Fermi-level in the spectral density. The quasi-particle resonances in turn lead to Fano lineshapes in the conductance characteristics of the nanocontacts similar to those measured in recent experiments of magnetic nanocontacts.

cond-mat.mes-hall↗

arXiv2010

Interplane charge dynamics in a valence-bond dynamical mean-field theory of cuprate superconductors

We present calculations of the interplane charge dynamics in the normal state of cuprate superconductors within the valence-bond dynamical mean-field theory. We show that by varying the hole doping, the c-axis optical conductivity and resistivity dramatically change character, going from metallic-like at large doping to insulating-like at low-doping. We establish a clear connection between the behavior of the c-axis optical and transport properties and the destruction of coherent quasiparticles as the pseudogap opens in the antinodal region of the Brillouin zone at low doping. We show that our results are in good agreement with spectroscopic and optical experiments.

cond-mat.str-el↗

arXiv2010

Magnetism and Charge Dynamics in Iron Pnictides

In a wide variety of materials, such as copper oxides, heavy fermions, organic salts, and the recently discovered iron pnictides, superconductivity is found in close proximity to a magnetically ordered state. The character of the proximate magnetic phase is thus believed to be crucial for understanding the differences between the various families of unconventional superconductors and the mechanism of superconductivity. Unlike the AFM order in cuprates, the nature of the magnetism and of the underlying electronic state in the iron pnictide superconductors is not well understood. Neither density functional theory nor models based on atomic physics and superexchange, account for the small size of the magnetic moment. Many low energy probes such as transport, STM and ARPES measured strong anisotropy of the electronic states akin to the nematic order in a liquid crystal, but there is no consensus on its physical origin, and a three dimensional picture of electronic states and its relations to the optical conductivity in the magnetic state is lacking. Using a first principles approach, we obtained the experimentally observed magnetic moment, optical conductivity, and the anisotropy of the electronic states. The theory connects ARPES, which measures one particle electronic states, optical spectroscopy, probing the particle hole excitations of the solid and neutron scattering which measures the magnetic moment. We predict a manifestation of the anisotropy in the optical conductivity, and we show that the magnetic phase arises from the paramagnetic phase by a large gain of the Hund's rule coupling energy and a smaller loss of kinetic energy, indicating that iron pnictides represent a new class of compounds where the nature of magnetism is intermediate between the spin density wave of almost independent particles, and the antiferromagnetic state of local moments.

cond-mat.supr-con↗

arXiv2010

Orbital selective and tunable Kondo effect of magnetic adatoms on graphene: Correlated electronic structure calculations

We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with a fully dynamical treatment of the strongly interacting 3d-electrons. The coupling of the Co 3d-shell to the graphene substrate and hence the dynamic correlations are strongly dependent on the orbital symmetry and the system parameters (temperature, distance of the adatom from the graphene sheet, gate voltage). When the Kondo effect takes place, we find that the dynamical correlations give rise to strongly temperature-dependent peaks in the Co 3d-spectra near the Fermi level. Moreover, we find that the Kondo effect can be tuned by the application of a gate voltage. It turns out that the position of the Kondo peaks is pinned to the Dirac points of graphene rather than to the chemical potential.

cond-mat.mes-hall↗

arXiv2010

Thermopower of correlated semiconductors : application to FeAs2 and FeSb2

We investigate the effect of electronic correlations onto the thermoelectricity of semi-conductors and insulators. Appealing to model considerations, we study various many-body renormalizations that enter the thermoelectric response. We find that, contrary to the case of correlated metals, correlation effects do not per se enhance the Seebeck coefficient or the figure of merit, for the former of which we give an upper bound in the limit of vanishing vertex corrections. For two materials of current interest, FeAs2 and FeSb2, we compute the electronic structure and thermopower. We find FeAs2 to be well described within density functional theory, and the therefrom deduced Seebeck coefficient to be in quantitative agreement with experiment. The capturing of the insulating ground state of FeSb2, however, requires the inclusion of many-body effects, in which we succeed by applying the GW approximation. Yet, while we get qualitative agreement for the thermopower of FeSb2 at intermediate temperatures, the tremendously large Seebeck coefficient at low temperatures is found to violate our upper bound, suggesting the presence of decisive (e.g. phonon mediated) vertex corrections.

cond-mat.mtrl-sci↗