arXiv subjects

Philipp Werner

Publications and source records attributed to Philipp Werner.

At least 127 records · Page 7Linked to original sources

arXiv2020

Strange Metal Solution in the Diagrammatic Theory for the $2d$ Hubbard Model

We show that the numerically exact bold-line diagrammatic theory for the $2d$ Hubbard model exhibits a non-Fermi-liquid (NFL) strange metal state, which is connected to the SYK NFL in the strong-interaction limit. The solution for the doped system features the expected phenomenology with the NFL near half-filling at strong couplings and in a wide temperature range enclosed by the atomic state at high temperatures and a Fermi liquid at low temperatures. We demonstrate, however, that this behavior in the weakly doped regime is due to the unphysical branch of the Luttinger-Ward functional. On the other hand, our analysis shows that the NFL physics is realized at larger doping.

cond-mat.str-el↗

arXiv2020

Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group

The effective interaction of downfolded low-energy models for electrons in solids can be obtained by integrating out the high energy bands away from the target band near the Fermi level. Here, we apply the constrained random-phase approximation (cRPA) and constrained functional renormalization group (cfRG), which can go beyond cRPA by including all one-loop diagrams, to calculate and compare the effective interactions of the three-band Emery model, which is often used to investigate cuprate high-temperature superconductors. At half band filling, we find that the effective interaction increases as the charge transfer energy ($Δ_{dp}$) increases and similar behavior is obtained as a function of the interatomic 2$p$-3$d$ interaction ($U_{dp}$). However, the effective interaction is more sensitive to $Δ_{dp}$ than $ U_{dp}$. For most of the parameter sets, the effective static interaction is overscreened in cRPA compared to cfRG. The low-energy models at half-filling are solved within dynamical mean-field theory (DMFT). The results show that despite the different static interactions, the systems with cRPA and cfRG interaction exhibit a Mott transition at similar values of $Δ_{dp}$. We also investigate the effective interaction as a function of doping. The cfRG effective interaction decreases as the electron number increases and displays a trend opposite to that of cRPA. Antiscreening is observed for the hole-doped case. For all the cases studied, the near-cancellation of the direct particle-hole channel is observed. This indicates that at least for the downfolding of the onsite interaction terms, methods beyond cRPA may be required.

cond-mat.str-el↗

arXiv2020

Novel $J_{\rm{eff}}$=3/2 Metallic Phase and Unconventional Superconductivity in GaTa$_4$Se$_8$

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations and resonant inelastic x-ray scattering (RIXS) experiments, we investigate the high-pressure phases of the spin-orbit-coupled $J_{\rm{eff}}=3/2$ insulator GaTa$_4$Se$_8$. Its metallic phase, derived from the Mott state by applying pressure, is found to carry $J_{\rm{eff}}=3/2$ moments. The characteristic excitation peak in the RIXS spectrum maintains its destructive quantum interference of $J_{\rm{eff}}$ at the Ta $L_2$-edge up to 10.4 GPa. Our exact diagonalization based DFT+DMFT calculations including spin-orbit coupling also reveal that the $J_{\rm{eff}}=3/2$ character can be clearly identified under high pressure. These results establish the intriguing nature of the correlated metallic magnetic phase, which represents the first confirmed example of $J_{\rm{eff}}$=3/2 moments residing in a metal. They also indicate that the pressure-induced superconductivity is likely unconventional and influenced by these $J_{\rm{eff}}=3/2$ moments. Based on a self-energy analysis, we furthermore propose the possibility of doping-induced superconductivity related to a spin-freezing crossover.

cond-mat.str-el↗

arXiv2020

Diagrammatic study of optical excitations in correlated systems

The optical conductivity contains relevant information on the properties of correlated electron systems. In infinite dimensions, where dynamical mean field theory becomes exact, vertex corrections can be neglected and the conductivity computed from particle-hole bubbles. An interesting question concerns the nature and effect of the most relevant vertex corrections in finite-dimensional systems. A recent numerical study showed that the dominant vertex correction near an ordering instability with wave vector π comes from a vertical ladder, analogous to the Maki-Thompson diagram. Since the RPA version of this ladder diagram, dubbed π-ton, can be easily evaluated, this suggests a simple procedure for incorporating antiferromagnetic or charge density wave fluctuations into dynamical mean field estimates of the optical conductivity and related susceptibilities. We implement this procedure for the half-filled Hubbard model, considering the π-ton and a double-ladder extension of the π-ton, and reveal the spectral signatures of these vertex corrections.

cond-mat.str-el↗

arXiv2020

A photo-induced strange metal with electron and hole quasi-particles

Photo-doping of Mott insulators or correlated metals can create an unusual metallic state which simultaneously hosts hole-like and electron-like particles. We study the dynamics of this state up to long times, as it passes its kinetic energy to the environment. When the system cools down, it crosses over from a bad metal into a resilient quasiparticle regime, in which quasiparticle bands are formed with separate Fermi levels for electrons and holes, but quasiparticles do not yet satisfy the Fermi liquid paradigm. Subsequently, the transfer of energy to the environment slows down significantly, and the system does not reach the Fermi liquid state even on the timescale of picoseconds. The transient photo-doped strange metal exhibits unusual properties of relevance for ultrafast charge and heat transport: In particular, there can be an asymmetry in the properties of electrons and holes, and strong correlations between electrons and holes, as seen in the spectral properties.

cond-mat.str-el↗

arXiv2020

$η$--paired superconducting hidden phase in photodoped Mott insulators

We show that a metastable $η$--pairing superconducting phase can be induced by photodoping doublons and holes into a strongly repulsive fermionic Hubbard model. The doublon-hole condensate originates from an intrinsic doublon-hole exchange interaction and does not rely on the symmetry of the half-filled Hubbard model. It extends over a wide range of doublon densities and effective temperatures. Different non-equilibrium protocols to realize this state are proposed and numerically tested. We also study the optical conductivity in the superconducting phase, which exhibits ideal metallic behavior, i.e., a delta function at zero-frequency in the conductivity, in conjunction with a negative conductivity at large frequencies. These characteristic optical properties can provide a fingerprint of the $η$-pairing phase in pump-probe experiments.

cond-mat.str-el↗

arXiv2020

Entropy and electronic orders of the three-orbital Hubbard model with antiferromagnetic Hund coupling

An antiferromagnetic Hund coupling in multiorbital Hubbard systems induces orbital freezing and an associated superconducting instability, as well as unique composite orders in the case of an odd number of orbitals. While the rich phase diagram of the half-filled three-orbital model has recently been explored in detail, the properties of the doped system remain to be clarified. Here, we complement the previous studies by computing the entropy of the half-filled model, which exhibits an increase in the orbital-frozen region, and a suppression in the composite ordered phase. The doping dependent phase diagram shows that the composite ordered state can be stabilized in the doped Mott regime, if conventional electronic orders are suppressed by frustration. While antiferro orbital order dominates the filling range $2\lesssim n \le 3$, and ferro orbital order the strongly interacting region for $1\lesssim n < 2$, we find superconductivity with a remarkably high $T_c$ around $n=1.5$ (quarter filling). Also in the doped system, there is a close connection between the orbital freezing crossover and superconductivity.

cond-mat.str-el↗

arXiv2020

Nonthermal excitonic condensation near a spin-state transition

We consider a two-orbital Hubbard model with Hund coupling and crystal-field splitting and show that in the vicinity of the high-spin/low-spin transition, crystal-field quenches can induce an excitonic condensation at initial temperatures above the highest ordering temperature in equilibrium. This condensation is the effect of an increase in the spin entropy and an associated cooling of the effective electronic temperature. We identify a dynamical phase transition and show that such quenches can result in long-lived nonthermal excitonic condensates which have no analogue in the equilibrium phase diagram. The results are interpreted by means of an effective pseudo-spin model.

cond-mat.str-el↗

arXiv2020

Normal state of Nd$_{1-x}$Sr$_x$NiO$_2$ from self-consistent $GW$+EDMFT

The recent discovery of superconductivity in hole-doped NdNiO$_2$ thin films has captivated the condensed matter physics community. Such compounds with a formal Ni$^+$ valence have been theoretically proposed as possible analogues of the cuprates, and the exploration of their electronic structure and pairing mechanism may provide important insights into the phenomenon of unconventional superconductivity. At the modeling level, there are however fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can to a large extent be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multi-band description of the nickelates. The origin of this controversy is that studies based entirely on density functional theory (DFT) calculations miss important correlation and multi-orbital effects induced by Hund coupling, while model calculations or simulations based on the combination of DFT and (extended) dynamical mean field theory ((E)DMFT) involve ad-hoc parameters and double counting corrections that substantially affect the results. Here we use a multi-site extension of the recently developed $GW$+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped NdNiO$_2$. This full ab-initio simulation demonstrates the importance of a multi-orbital description, even for the undoped compound, and produces results for the resistivity and Hall conductance in qualitative agreement with experiment.

cond-mat.str-el↗

arXiv2020

High-harmonic generation in spin-orbit coupled systems

We study high-harmonic generation in two-dimensional electron systems with Rashba and Dresselhaus spin-orbit coupling and derive harmonic generation selection rules with the help of group theory. Based on the bandstructures of these minimal models and explicit simulations we reveal how the spin-orbit parameters control the cutoff energy in the high-harmonic spectrum. We also show that the magnetic field and polarization dependence of this spectrum provides information on the magnitude of the Rashba and Dresselhaus spin-orbit coupling parameters. The shape of the Fermi surface can be deduced at least qualitatively and if only one type of spin-orbit coupling is present, the coupling strength can be determined.

cond-mat.mes-hall↗

arXiv2020

Effects of frustration on the nonequilibrium dynamics of photo-excited lattice systems

We theoretically investigate the effects of the lattice geometry on the nonequilibrium dynamics of photo-excited carriers in a half-filled two-dimensional Hubbard model. Using a nonequilibrium generalization of the dynamical cluster approximation, we compare the relaxation dynamics in lattices which interpolate between the triangular lattice and square lattice configuration and thus reveal the role of the geometric frustration in these strongly correlated nonequilibrium systems. In particular, we show that the cooling effect resulting from the disordering of the spin background is less effective in the triangular case because of the frustration. This manifests itself in a longer relaxation time of the photo-doped population, as measured by the time-resolved photo-emission signal, and a higher effective temperature of the photo-doped carriers in the non-thermal steady state after the intra-Hubbard-band thermalization.

cond-mat.str-el↗

arXiv2020

Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model

The Hund coupling in multiorbital Hubbard systems induces spin freezing and associated Hund metal behavior. Using dynamical mean field theory, we explore the effect of local moment formation, spin and charge excitations on the entropy and specific heat of the three-orbital model. In particular, we demonstrate a substantial enhancement of the entropy in the spin-frozen metal phase at low temperatures, and peaks in the specific heat associated with the activation of spin and charge fluctuations at high temperature. We also clarify how these temperature scales depend on the interaction parameters and filling.

cond-mat.str-el↗

arXiv2020

Collective Modes in Excitonic Insulators: Effects of Electron-Phonon Coupling and Signatures in Optical Response

We consider a two-band spinless model describing an excitonic insulator (EI) on the two-dimensional square lattice with anisotropic hopping parameters and electron-phonon (el-ph) coupling, inspired by the EI candidate Ta$_2$NiSe$_5$. We systematically study the nature of the collective excitations in the ordered phase which originates from the interband Coulomb interaction and the el-ph coupling. When the ordered phase is stabilized only by the Coulomb interaction (pure EI phase), its collective response exhibits a massless phase mode in addition to the amplitude mode. We show that in the BEC regime, the signal of the amplitude mode becomes less prominent and that the anisotropy in the phase mode velocities is relaxed compared to the model bandstructure. Through coupling to the lattice, the phase mode acquires a mass and the signal of the amplitude mode becomes less prominent. Importantly, character of the softening mode at the boundary between the normal semiconductor phase and the ordered phase depends on the parameter condition. In particular, we point out that even for el-ph coupling smaller than the Coulomb interaction the mode that softens to zero at the boundary can have a phonon character. We also discuss how the collective modes can be observed in the optical conductivity. Furthermore, we study the effects of nonlocal interactions on the collective modes and show the possibility of realizing a coexistence of an in-gap mode and an above-gap mode split off from the single amplitude mode in the system with the local interaction only.

cond-mat.str-el↗

arXiv2020

How Circular Dichroism in time- and angle-resolved photoemission can be used to spectroscopically detect transient topological states in graphene

Pumping graphene with circularly polarized light is the archetype of light-tailoring topological bands. Realizing the induced Floquet-Chern insulator state and tracing clear experimental manifestions has been a challenge, and it has become clear that scattering effects play a crucial role. We tackle this gap between theory and experiment by employing microscopic quantum kinetic calculations including realistic electron-electron and electron-phonon scattering. Our theory provides a direct link to the build-up of the Floquet-Chern insulator state in light-driven graphene and its detection in time- and angle-resolved photoemission spectroscopy (ARPES). This allows us to study the stability of the Floquet features due to dephasing and thermalization effects. We also discuss the ultrafast Hall response in the laser-heated state. Furthermore, the induced pseudospin texture and the associated Berry curvature gives rise to momentum-dependent orbital magnetization, which is reflected in circular dichroism in ARPES (CD-ARPES). Combining our nonequilibrium calculations with an accurate one-step theory of photoemission allows us to establish a direct link between the build-up of the topological state and the dichroic pump-probe photoemission signal. The characteristic features in CD-ARPES are further corroborated to be stable against heating and dephasing effects. Thus, tracing circular dichroism in time-resolve photoemission provides new insights into transient topological properties.

cond-mat.mtrl-sci↗

arXiv2020

Signatures of bosonic excitations in high-harmonic spectra of Mott insulators

The high harmonic spectrum of the Mott insulating Hubbard model has recently been shown to exhibit plateau structures with cutoff energies determined by $n$th nearest neighbor doublon-holon recombination processes. The spectrum thus allows to extract the on-site repulsion $U$. Here, we consider generalizations of the single-band Hubbard model and discuss the signatures of bosonic excitations in high harmonic spectra. Specifically, we study an electron-plasmon model which captures the essential aspects of the dynamically screened Coulomb interaction in solids and a multi-orbital Hubbard model with Hund coupling which allows to analyze the effect of local spin excitations. For the electron-plasmon model, we show that the high harmonic spectrum can reveal information about the screened and bare onsite interaction, the boson frequency, as well as the relation between boson coupling strength and boson frequency. In the multi-orbital case, string states formed by local spin excitations result in an increase of the radiation intensity and cutoff energy associated with higher order recombination processes.

cond-mat.str-el↗

arXiv2020

Ultrafast nonequilibrium evolution of excitonic modes in semiconductors

We study the time evolution of excitonic states after photo-excitation in the one-dimensional spin-less extended Falicov-Kimball model. Several numerical methods are employed and benchmarked against each other: time-dependent mean-field simulations, the second-Born approximation (2BA) within the Kadanoff-Baym formalism, the generalized Kadanoff-Baym Ansatz (GKBA) implemented with the 2BA and the infinite time-evolving block decimation (iTEBD) method. It is found that the GKBA gives the best agreement with iTEBD and captures the relevant physics. We find that excitations to the particle-hole continuum and resonant excitations of the equilibrium exciton result in a qualitatively different dynamics. In the former case, the exciton binding energy remains positive and the frequency of the corresponding coherent oscillations is smaller than the band gap. On the other hand, resonant excitations trigger a collective mode whose frequency is larger than the band gap. We discuss the origin of these different behaviors by evaluating the nonequilibrium susceptibility using the nonthermal distribution and a random phase approximation. The peculiar mode with frequency larger than the band gap is associated with a partial population inversion with a sharp energy cutoff. We also discuss the effects of the cooling by a phonon bath. We demonstrate the real-time development of coherence in the polarization, which indicates excitonic condensation out of equilibrium.

cond-mat.str-el↗

arXiv2020

Alleviating the Sign Problem in Quantum Monte Carlo Simulations of Spin-Orbit-Coupled Multi-Orbital Hubbard Models

We present a strategy to alleviate the sign problem in continuous-time quantum Monte Carlo (CTQMC) simulations of the dynamical-mean-field-theory (DMFT) equations for the spin-orbit-coupled multiorbital Hubbard model. We first identify the combinations of rotationally invariant Hund coupling terms present in the relativistic basis which lead to a severe sign problem. Exploiting the fact that the average sign in CTQMC depends on the choice of single-particle basis, we propose a bonding-antibonding basis $V_{j3/2\mathrm{BA}}$ which shows an improved average sign compared to the widely used relativistic basis for most parameter sets investigated. We then generalize this procedure by introducing a stochastic optimization algorithm that exploits the space of single-particle bases and show that $V_{j3/2\mathrm{BA}}$ is very close to optimal within the parameter space investigated. Our findings enable more efficient DMFT simulations of materials with strong spin-orbit coupling.

cond-mat.str-el↗

arXiv2020

Superconducting optical response of photodoped Mott insulators

Ultrafast laser pulses can redistribute charges in Mott insulators on extremely short time scales, leading to the fast generation of photocarriers. It has recently been demonstrated that these photocarriers can form a novel $η$--paired condensate at low temperatures, featuring a staggered superconducting pairing field. In this conference paper, we discuss the origin of the $η$--paired hidden phase and its optical response which may be detected in a pump-probe experiment. The hidden phase may be relevant for possible light-induced superconductivity in Mott insulators.

cond-mat.str-el↗