Thomas Eckl, Werner Hanke
One of the hallmarks of high-temperature superconductors is a pseudogap regime appearing in the underdoped cuprates above the superconducting transition temperature Tc. The pseudogap continously develops out of the superconducting gap. In addition, high-frequency conductivity experiments show a superconducting scaling of the optical response in the pseudogap regime, pointing towards a superconducting origin of the pseudogap. The phase-fluctuation vortex scenario is further supported by the measurement of an unusually large Nernst signal above Tc and the recently observed field-enhanced diamagnetism which scales with the Nernst signal. In this paper, we use a simple phenomenological model to calculate the paraconductivity and magnetic response caused by phase fluctuations of the superconducting order parameter above Tc. Our results are in agreement with experiments such as the superconducting scaling of the optical response and the spin (or Pauli) susceptibility, and further strengthen the idea of a phase-fluctuation origin of the pseudogap.
Christian Platt, Ronny Thomale, Werner Hanke
A combined density functional theory and functional renormalization group method is introduced which takes into account orbital-dependent interaction parameters to derive the effective low-energy theory of weakly to intermediately correlated Fermi systems. As an application, the competing fluctuations in LiFeAs are investigated, which is the main representative of the 111 class of iron pnictides displaying no magnetic order, but superconductivity, for the parent compound. The superconducting order parameter is found to be of s+- type driven by collinear antiferromagnetic fluctuations. They eventually exceed the ferromagnetic fluctuations stemming from the small hole pocket at the Gamma point, as the system flows to low energies.
Maximilian Kiesel, Christian Platt, Werner Hanke, Dmitry A. Abanin, Ronny Thomale
The band structure of graphene exhibits van Hove singularities (VHS) at doping x=+- 1/8 away from the Dirac point. Near the VHS, interactions effects, enhanced due to the large density of states, can give rise to various many-body phases at experimentally accessible temperatures. We study the competition between different many-body instabilities in graphene using functional renormalization group (FRG). We predict a rich phase diagram, which, depending on long range hopping as well as screening strength and absolute scale of the Coulomb interaction, contains a d+id-wave superconducting (SC) phase, or a spin density wave phase at the VHS. The d+id state is expected to exhibit quantized charge and spin Hall response, as well as Majorana modes bound to vortices. In the vicinity of the VHS, we find singlet d+id-wave as well as triplet f-wave SC phases.
Ronny Thomale, Christian Platt, Werner Hanke, B. Andrei Bernevig
The symmetry of the order parameter in iron-based superconductors, especially the presence or absence of nodes, is still a question of debate. While contradictory experiments can be explained by appropriately tuned theories of nodeless superconductivity in the iron-arsenide compounds, for LaOFeP all experiments clearly point to a nodal order parameter. We put forward a scenario that naturally explains the difference between the order-parameter character in these two sets of compounds, and use functional renormalization group (fRG) techniques to analyze it in detail. Our results show that, due to the orbital content of the electron and hole bands, nodal superconductivity on the electron pockets (hole pocket gaps are always nodeless) can naturally appear when the third hole pocket which lies at wavevector (pi,pi) in the unfolded Brillouin zone is absent, as is the case in LaOFeP. When present, the third hole pocket has overwhelming d_{xy} orbital character, and the intra-orbital interaction with the d_{xy} dominated part of the electron Fermi surface is enough to drive the superconductivity nodeless (of s^+- form). However, in its absence, pair hopping, inter-orbital, and electron-electron intra-orbital interactions render the gap on the electron pockets softly nodal.
Xianxin Wu, Domenico Di Sante, Tilman Schwemmer, Werner Hanke, Harold Y. Hwang, Srinivas Raghu, Ronny Thomale
Motivated by the recent observation of superconductivity in strontium doped NdNiO$_2$, we study the superconducting instabilities in this system from various vantage points. Starting with first-principles calculations, we construct two distinct tight-binding models, a simpler single-orbital as well as a three-orbital model, both of which capture the key low energy degrees of freedom to varying degree of accuracy. We study superconductivity in both models using the random phase approximation (RPA). We then analyze the problem at stronger coupling, and study the dominant pairing instability in the associated t-J model limit. In all instances, the dominant pairing tendency is in the $d_{x^2-y^2}$ channel, analogous to the cuprate superconductors.
Yunyouyou Xia, Suhua Jin, Werner Hanke, Ralph Claessen, Gang Li
After establishing the fundamental understanding and the high throughput topological characterization of nearly all inorganic three-dimensional materials, the general interest and the demand of functional applications drive the research of topological insulators to the exploration of systems with a more robust topological nature and fewer fabrication challenges. The successful demonstration of the room-temperature quantum spin Hall (QSH) states in bismuthene/SiC(0001), thus, triggers the search of two-dimensional topological systems that are experimentally easy to access and of even larger topological gaps. In this work, we propose a family of III-V honeycomb monolayers on SiO$_{2}$ to be the next generation of large gap QSH systems, based on which a spintronic device may potentially operate at room temperature due to its enlarged topological gap ($\sim$ 900 meV) as compared to bismuthene/SiC(0001). Fundamentally, this also realizes a band-inversion type QSH insulator that is distinct to the Kane-Mele type bismuthene/SiC(0001).
Gang Li, Binghai Yan, Ronny Thomale, Werner Hanke
Recent theoretical studies employing density-functional theory have predicted BaBiO$_{3}$ (when doped with electrons) and YBiO$_{3}$ to become a topological insulator (TI) with a large topological gap (~ 0.7 eV). This, together with the natural stability against surface oxidation, makes the Bismuth-Oxide family of special interest for possible applications in quantum information and spintronics. The central question, we study here, is whether the hole-doped Bismuth Oxides, i.e. Ba$_{1-x}$K$_{x}$BiO$_{3}$ and BaPb$_{1-x}$Bi$_{x}$O$_{3}$, which are "high-Tc" bulk superconducting near 30 K, additionally display in the further vicinity of their Fermi energy $E_{F}$ a topological gap with a Dirac-type of topological surface state. Our electronic structure calculations predict the K-doped family to emerge as a TI, with a topological gap above $E_{F}$. Thus, these compounds can become superconductors with hole-doping and potential TIs with additional electron doping. Furthermore, we predict the Bismuth-Oxide family to contain an additional Dirac cone below $E_{F}$ for further hole doping, which manifests these systems to be candidates for both electron- and hole-doped topological insulators.
Thomas Eckl, Enrico Arrigoni, Werner Hanke, Fakher F. Assaad
We examine the competition and relationship between an antiferromagnetic (AF) Mott insulating state and a d_{x^2-y^2} superconducting (SC) state in two dimensions using semi-analytical, i. e. diagrammatic calculations of the t-U-W model. The AF Mott insulator is described by the ground state of the half-filled Hubbard model on a square lattice with on-site Coulomb repulsion U and nearest neighbor single-particle hopping t. To this model, an extra term W is added, which depends upon the square of the single-particle nearest-neighbor hopping. Staying at half-band filling and a constant value of U, it was previously shown with Quantum-Monte-Carlo (QMC) simulations that one can generate a quantum transition as a function of the coupling strength, W, between an AF Mott insulating state and a d_{x^2-y^2} SC state. Here we complement these earlier QMC simulations with physically more transparent diagrammatic calculations. We start with a standard Hartree-Fock (HF) calculation to capture the "high-energy" physics of the t-U-W model. Then, we derive and solve the Bethe-Salpeter equation, i. e. we account for fluctuation effects within the time-dependent HF or generalized RPA scheme. Spin- and charge-susceptibility as well as the effective interaction vertex are calculated and systematically compared with QMC data. Finally, the corresponding BCS gap equation obtained for this effective interaction is solved.
Marcin Syperek, Raul Stühler, Armando Consiglio, Paweł Holewa, Paweł Wyborski, Łukasz Dusanowski, Felix Reis, Sven Höfling, Ronny Thomale, Werner Hanke, Ralph Claessen, Domenico Di Sante, Christian Schneider
Optical spectroscopy of ultimately thin materials has significantly enhanced our understanding of collective excitations in low-dimensional semiconductors. This is particularly reflected by the rich physics of excitons in atomically thin crystals which uniquely arises from the interplay of strong Coulomb correlation, spin-orbit coupling (SOC), and lattice geometry. Here we extend the field by reporting the observation of room temperature excitons in a material of non-trivial global topology. We study the fundamental optical excitation spectrum of a single layer of bismuth atoms epitaxially grown on a SiC substrate (hereafter bismuthene or Bi/SiC) which has been established as a large-gap, two-dimensional (2D) quantum spin Hall (QSH) insulator. Strongly developed optical resonances are observed to emerge around the direct gap at the K and K' points of the Brillouin zone, indicating the formation of bound excitons with considerable oscillator strength. These experimental findings are corroborated, concerning both the character of the excitonic resonances as well as their energy scale, by ab-initio \emph{GW} and Bethe-Salpeter equation calculations, confirming strong Coulomb interaction effects in these optical excitations. Our observations provide the first evidence of excitons in a 2D QSH insulator at room temperature, with excitonic and topological physics deriving from the very same electronic structure.
Christian Platt, Ronny Thomale, Werner Hanke
Using general arguments of an optimization taking place between the pair wave function and the repulsive part of the electron-electron interaction, we analyze the superconducting gap in materials with multiple Fermi-surface (FS) pockets, with exemplary application to two proto-type ferropnictide setups. On the basis of functional renormalization group (FRG) calculations for a wide parameter span of the bare interactions, we show that the symmetry of the gap and the nodal versus nodeless behavior is driven by this optimization requirement.
Xianxin Wu, Kun Jiang, Domenico Di Sante, Werner Hanke, A. P. Schnyder, Jiangping Hu, Ronny Thomale
We analyze the electronic structure of different surface terminations for infinite-layer nickelates. Surface NiO$_2$ layers are found to be buckled, in contrast to planar bulk layers. While the rare-earth terminated surface fermiology is similar to the bulk limit of the nickelates, the NiO$_2$ terminated surface band structure is significantly altered, originating from the effect of absence of rare-earth atoms on the crystal field splitting. Contrary to the bulk Fermi surfaces, there are two Ni-$3d$ Fermi pockets, giving rise to enhanced spectral weight around the $\bar{\text{M}}$ point in the surface Brillouin zone. From a strong-coupling analysis, we obtain dominant extended $s$-wave superconductivity for the surface layer, as opposed to $d$-wave for the bulk. This finding distinguishes the nickelates from isostructural cuprates, where the analogous surface pairing mechanism is less pronounced. Our results are consistent with region-dependent gap structures revealed in recent STM measurements and provide an ansatz to interpret experimental data of surface-sensitive measurements on the infinite-layer nickelates.
Armando Consiglio, Tilman Schwemmer, Xianxin Wu, Werner Hanke, Titus Neupert, Ronny Thomale, Giorgio Sangiovanni, Domenico Di Sante
From first-principles calculations, we investigate the structural and electronic properties of the kagome metals AV3Sb5 (A = Cs, K, Rb) under isotropic and anisotropic pressure. Charge ordering patterns are found to be unanimously suppressed, while there is a significant rearrangement of p-type and m-type van Hove point energies with respect to the Fermi level. Already for moderate tensile strain along the V plane and compressive strain normal to the V layer, we find that a van Hove point can be shifted to the Fermi energy. Such a mechanism provides an invaluable tuning knob to alter the correlation profile in the kagome metal, and suggests itself for further experimental investigation. It might allow to reconcile possible multi-dome superconductivity in kagome metals not only from phonons, but also from the viewpoint of unconventional pairing.
Matthias Balzer, Werner Hanke, Michael Potthoff
The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework of the self-energy-functional theory (SFT), different cluster reference systems with and without bath degrees of freedom, in different topologies and with different sets of variational parameters are considered. Static and one-particle dynamical quantities are calculated for half-filling as a function of U as well as for fixed U as a function of the chemical potential to study the interaction- and filling-dependent metal-insulator (Mott) transition. The recently developed Q-matrix technique is used to compute the SFT grand potential. For benchmarking purposes we compare the VCA results with exact results available from the Bethe ansatz, with essentially exact dynamical DMRG data, with (cellular) dynamical mean-field theory and full diagonalization of isolated Hubbard chains. Several issues are discussed including convergence of the results with cluster size, the ability of cluster approaches to access the critical regime of the Mott transition, efficiency in the optimization of correlated-site vs. bath-site parameters and of multi-dimensional parameter optimization. We also study the role of bath sites for the description of excitation properties and as charge reservoirs for the description of filling dependencies. The VCA turns out to be a computationally cheap method which is competitive with established cluster approaches.
Christian Platt, Werner Hanke, Ronny Thomale
Technological progress in material synthesis, as well as artificial realization of condensed matter scenarios via ultra-cold atomic gases in optical lattices or epitaxial growth of thin films, is opening the gate to investigate a plethora of unprecedented strongly correlated electron systems. In a large subclass thereof, a metallic state of layered electrons undergoes an ordering transition below some temperature into unconventional states of matter driven by electronic correlations, such as magnetism, superconductivity, or other Fermi surface instabilities. While this type of phenomena has been a well-established direction of research in condensed matter for decades, the variety of today's accessible scenarios pose fundamental new challenges to describe them. A core complication is the multi-orbital nature of the low-energy electronic structure of these systems, such as the multi-d orbital nature of electrons in iron pnictides and transition-metal oxides in general, but also electronic states of matter on lattices with multiple sites per unit cell such as the honeycomb or kagome lattice. In this review, we propagate the functional renormalization group (FRG) as a suited approach to investigate multi-orbital Fermi surface instabilities. The primary goal of the review is to describe the FRG in explicit detail and render it accessible to everyone both at a technical and intuitive level. Summarizing recent progress in the field of multi-orbital Fermi surface instabilities, we illustrate how the unbiased fashion by which the FRG treats all kinds of ordering tendencies guarantees an adequate description of electronic phase diagrams and often allows to obtain parameter trends of sufficient accuracy to make qualitative predictions for experiments. This review includes detailed and illustrative illustrations of magnetism and, in particular, superconductivity for the iron pnictides from the viewpoint of FRG. Furthermore, it discusses candidate scenarios for topological bulk singlet superconductivity and exotic particle-hole condensates on hexagonal lattices such as sodium-doped cobaltates, graphene doped to van Hove Filling, and the kagome Hubbard model. In total, the FRG promises to be one of the most versatile and revealing numerical approaches to address unconventional Fermi surface instabilities in future fields of condensed matter research.
Gang Li, Werner Hanke
In this paper, we present an efficient and stable method to determine the one-particle Green's function in the hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo method, within the framework of the dynamical mean-field theory. The high-frequency tail of the impurity self-energy is replaced with a noise-free function determined by a dual-expansion around the atomic limit. This method does not depend on the explicit form of the interaction term. More advantageous, it does not introduce any additional numerical cost to the CT-HYB simulation. We discuss the symmetries of the two-particle vertex, which can be used to optimize the simulation of the four-point correlation functions in the CT-HYB. Here, we adopt it to accelerate the dual-expansion calculation, which turns out to be especially suitable for the study of material systems with complicated band structures. As an application, a two-orbital Anderson impurity model with a general on-site interaction form is studied. The phase diagram is extracted as a function of the Coulomb interactions for two different Hund's coupling strengths. In the presence of the hybridization between different orbitals, for smaller interaction strengths, this model shows a transition from metal to band-insulator. Increasing the interaction strengths, this transition is replaced by a crossover from Mott insulator to band-insulator behavior.
Marc G. Zacher, Robert Eder, Enrico Arrigoni, Werner Hanke
By comparing single-particle spectral functions of t-J and Hubbard models with recent angle-resolved photoemission (ARPES) results for LSCO and Nd-LSCO, we can decide where holes go as a function of doping, and more specifically, which type of stripe (bond-, site-centered) is present in these materials at a given doping. For dopings greater than about 12% our calculation shows furthermore that the holes prefer to proliferate out of the metallic stripes into the neighboring antiferromagnetic domains. The spectra were calculated by a cluster perturbation technique, for which we present an alternative formulation. Implications for the theory for high-Tc superconductivity are discussed.
Stefan Meixner, Werner Hanke, Eugene Demler, Shou-Cheng Zhang
We present numerical evidence for the approximate SO(5) symmetry of the Hubbard model on a 10 site cluster. Various dynamic correlation functions involving the $π$ operators, the generators of the SO(5) algebra, are studied using exact diagonalisation, and are found to possess sharp collective peaks. Our numerical results also lend support on the interpretation of the recent resonant neutron scattering peaks in the YBCO superconductors in terms of the Goldstone modes of the spontaneously broken SO(5) symmetry.
Shou-Cheng Zhang, Jiang-Ping Hu, Enrico Arrigoni, Werner Hanke, Assa Auerbach
Apr 10, 1999·cond-mat·PDF We construct a class of projected SO(5) models where the Gutzwiller constraint of no-double-occupancy is implemented exactly. We introduce the concept of projected SO(5) symmetry where all static correlation functions are exactly SO(5) symmetric and discuss the signature of the projected SO(5) symmetry in dynamical correlation functions. We show that this class of projected SO(5) models can give a realistic description of the global phase diagram of the high T_c superconductors and account for many of their physical properties.
Christian Platt, Gang Li, Mario Fink, Werner Hanke, Ronny Thomale
Motivated by recent experimental findings, we investigate the evolution of the superconducting gap anisotropy in 122 iron pnictides as a function of hole doping. Employing both a functional and a weak coupling renormalization group approach (FRG and WRG), we analyse the Fermi surface instabilities of an effective 122 model band structure at different hole dopings x, and derive the gap anisotropy from the leading superconducting instability. In the transition regime from collinear magnetism to s_{\pm}-wave, where strong correlations are present, we employ FRG to identify a non- monotonous change of the gap anisotropy in qualitative agreement with new experimental findings. From the WRG, which is asymptotically exact in the weak coupling limit, we find an s_{\pm}-wave to d-wave transition as a function of hole doping, complementing previous findings from FRG [Thomale et al., Phys. Rev. Lett. 107, 117001 (2011)]. The gap anisotropy of the s_{\pm}-wave monotonously increases towards the transition to d-wave as a function of x.
Thomas Böhm, Florian Kretzschmar, Andreas Baum, Michael Rehm, Daniel Jost, Ramez Hosseinian Ahangharnejhad, Ronny Thomale, Christiam Platt, Thomas A. Maier, Werner Hanke, Brian Moritz, Thomas P. Devereaux, Douglas J. Scalapino, Saurabh Maiti, Peter J. Hirschfeld, Peter Adelmann, Thomas Wolf, Hai-Hu Wen, Rudi Hackl
Resolving the microscopic pairing mechanism and its experimental identification in unconventional superconductors is among the most vexing problems of contemporary condensed matter physics. We show that Raman spectroscopy provides an avenue for this quest by probing the structure of the pairing interaction at play in an unconventional superconductor. As we study the spectra of the prototypical Fe-based superconductor ${\rm Ba_{1-x}K_xFe_2As_2}$ for $0.22\le x \le 0.70$ in all symmetry channels, Raman spectroscopy allows us to distill the leading $s$-wave state. In addition, the spectra collected in the $B_{1g}$ symmetry channel reveal the existence of two collective modes which are indicative of the presence of two competing, yet sub-dominant, pairing tendencies of $d_{x^2-y^2}$ symmetry type. A comprehensive functional Renormalization Group (fRG) and random-phase approximation (RPA) study on this compound confirms the presence of the two sub-leading channels, and consistently matches the experimental doping dependence of the related modes. The synopsis of experimental evidence and theoretical modelling supports a spin-fluctuation mediated superconducting pairing mechanism.