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At thermal equilibrium, we find that generalized susceptibilities encoding the static physical response properties of Hermitian many-electron systems possess inherent non-Hermitian (NH) matrix symmetries, emerging solely due to Fermi-Dirac statistics. This leads to the generic occurrence of exceptional points (EPs), i.e., NH spectral degeneracies, in the generalized susceptibilities of prototypical Fermi-Hubbard models, as a function of a single parameter such as chemical potential. We demonstrate that these EPs promote correlation-induced thermodynamic instabilities, such as phase-separation occurring in the proximity of a Mott transition, to a topologically stable phenomenon., 7 pages, 4 figures, suppl. mat

We investigate the real-space profile of effective Coulomb interactions in correlated kagome materials. By particularizing to KV$_3$Sb$_5$, Co$_3$Sn$_2$S$_2$, FeSn, and Ni$_3$In, we analyze representative cases that exhibit a large span of correlation-mediated phenomena, and contrast them to prototypical prevoskite transition metal oxides. From our constrained random phase approximation studies we find that the on-site interaction strength in kagome metals not only depends on the screening processes at high energy, but also on the low-energy hybriziation profile of the electronic density of states. Our results indicate that rescaled by the onsite interaction amplitude, all kagome metals exhibit a universal long-range Coulomb behaviour., 7 pages, 3 figures

The topological classification of electronic band structures is based on symmetry properties of Bloch eigenstates of single-particle Hamiltonians. In parallel, topological field theory has opened the doors to the formulation and characterization of non-trivial phases of matter driven by strong electron-electron interaction. Even though important examples of topological Mott insulators have been constructed, the relevance of the underlying non-interacting band topology to the physics of the Mott phase has remained unexplored. Here, we show that the momentum structure of the Green's function zeros defining the "Luttinger surface" provides a precise topological characterization of the Mott phase surprisingly related to the one of the single-particle electronic dispersion. Considerations on the zeros lead to the prediction of new phenomena: a topological Mott insulator with an inverted gap for the bulk zeros must possess gapless zeros at the boundary, which behave as a form of "topological antimatter" annihilating conventional edge states. Placing band and Mott topological insulators in contact produces distinctive observable signatures at the interface, revealing the otherwise spectroscopically elusive Green's function zeros., 7 + 16 pages, 4 + 10 figures; further supplementary material available upon request

Long-range electronic order descending from a metallic parent state constitutes a rich playground to study the intricate interplay of structural and electronic degrees of freedom. With dispersive and correlation features as multifold as topological Dirac-like itinerant states, van-Hove singularities, correlated flat bands, and magnetic transitions at low temperature, kagome metals are located in the most interesting regime where both phonon and electronically mediated couplings are significant. Several of these systems undergo a charge density wave (CDW) transition, and the van-Hove singularities, which are intrinsic to the kagome tiling, have been conjectured to play a key role in mediating such an instability. However, to date, the origin and the main driving force behind this charge order is elusive. Here, we use the topological bilayer kagome metal ScV6Sn6 as a platform to investigate this puzzling problem, since it features both kagome-derived nested Fermi surface and van-Hove singularities near the Fermi level, and a CDW phase that affects the susceptibility, the neutron scattering, and the specific heat, similarly to the siblings AV3Sb5 (A = K, Rb, Cs) and FeGe. We report on our findings from high-resolution angle-resolved photoemission, density functional theory, and time-resolved optical spectroscopy to unveil the dynamics of its CDW phase. We identify the structural degrees of freedom to play a fundamental role in the stabilization of charge order. Along with a comprehensive analysis of the subdominant impact from electronic correlations, we find ScV6Sn6 to feature an instance of charge density wave order that predominantly originates from phonons. As we shed light on the emergent phonon profile in the low-temperature ordered regime, our findings pave the way for a deeper understanding of ordering phenomena in all CDW kagome metals.

We study the microscopic mechanism controlling the interplay between the local charge and local spin fluctuations in correlated electron systems, via a thorough investigation of the generalized on-site charge susceptibility of several fundamental many-electron models, such as the Hubbard atom, the Anderson impurity model and the Hubbard model. By decomposing the numerically determined generalized susceptibility in terms of physically transparent single-boson exchange processes, we unveil the microscopic mechanisms responsible for the breakdown of the self-consistent many-electron perturbation expansion. In particular, we unambiguously identify the origin of the significant suppression of its diagonal entries in (Matsubara) frequency space and the slight increase of the off-diagonal ones which cause the breakdown. The suppression effect on the diagonal elements directly originates from the electronic scattering on local magnetic moments, reflecting their increasingly longer lifetime as well as their enhanced effective coupling with the electrons. The slight and diffuse enhancement of the off-diagonal terms, instead, can be mostly ascribed to multiboson scattering processes. The strong intertwining between the spin and charge sector is partly weakened at the Kondo temperature due to a progressive reduction of the effective spin-fermion coupling of local magnetic fluctuations in the low frequency regime. Our analysis, thus, clarifies the precise way in which the physical information between different scattering channels of interacting electron problems is transferred and highlights the pivotal role played by such an intertwining in the physics of correlated electrons beyond the perturbative regime., 27 pages, 11 figures, submission to SciPost

We describe an aberration of the resampling estimator for the Green's function customarily used in hybridization expansion continuous-time quantum Monte Carlo. It occurs due to Pauli principle constraints in calculations of Anderson impurity models with baths consisting of a discrete energy spectrum. We identify the missing Feynman diagrams, characterize the affected models and discuss implications as well as solutions. This issue does not occur when using worm sampling or in the presence of continuous baths. However certain energy spectra can be inherently close to a discrete limit, and we explain why autocorrelation times can become very large in these cases.

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., 7 pages, 5 figures

The recent discovery of AV$_3$Sb$_5$ (A=K,Rb,Cs) has uncovered an intriguing arena for exotic Fermi surface instabilities in a kagome metal. Among them, superconductivity is found in the vicinity of multiple van Hove singularities, exhibiting indications of unconventional pairing. We show that the sublattice interference mechanism is central to understanding the formation of superconductivity in a kagome metal. Starting from an appropriately chosen minimal tight-binding model with multiple with multiple van Hove singularities close to the Fermi level for AV$_3$Sb$_5$, we provide a random phase approximation analysis of superconducting instabilities. Non-local Coulomb repulsion, the sublattice profile of the van Hove bands, and the bare interaction strength turn out to be the crucial parameters to determine the preferred pairing symmetry. Implications for potentially topological surface states are discussed, along with a proposal for additional measurements to pin down the nature of superconductivity in AV$_3$Sb$_5$., Comment: 6 page, 4 figures

Two-dimensional materials can be strongly influenced by their surroundings. A dielectric environment screens and reduces the Coulomb interaction between electrons in the two-dimensional material. Since in Mott materials the Coulomb interaction is responsible for the insulating state, manipulating the dielectric screening provides direct control over Mottness. Our many-body calculations reveal the spectroscopic fingerprints of such Coulomb engineering: we demonstrate eV-scale changes to the position of the Hubbard bands and show a Coulomb engineered insulator-to-metal transition. Based on our proof-of-principle calculations, we discuss the (feasible) conditions under which our scenario of Coulomb engineering of Mott materials can be realized experimentally.

We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO_{3} and LiOsO_{3}. Our first-principle, many-body analysis demonstrates that the highly sensitive physics of these two materials is controlled by their proximity to an adjacent Hund's-Mott insulating phase. Although 5d oxides are mildly correlated, we show that the cooperative action of intraorbital repulsion and Hund's exchange becomes the dominant physical mechanism in these materials if their t_{2g} shell is half filled. Small material specific details hence result in an extremely sharp change of the electronic mobility, explaining the surprisingly different properties of the paramagnetic high-temperature phases of the two compounds.

Double Dirac fermions have recently been identified as possible quasiparticles hosted by three-dimensional crystals with particular non-symmorphic point group symmetries. Applying a combined approach of ab-initio methods and dynamical mean field theory, we investigate how interactions and double Dirac band topology conspire to form the electronic quantum state of Bi$_2$CuO$_4$. We derive a downfolded eight-band model of the pristine material at low energies around the Fermi level. By tuning the model parameters from the free band structure to the realistic strongly correlated regime, we find a persistence of the double Dirac dispersion until its constituting time reveral symmetry is broken due to the onset of magnetic ordering at the Mott transition. We analyze pressure as a promising route to realize a double-Dirac metal in Bi$_2$CuO$_4$.

We employ density functional theory plus dynamical mean field theory and identify the physical origin of why two layers of SrVO$_3$ on a SrTiO$_3$ substrate are insulating: the thin film geometry lifts the orbital degeneracy which in turn triggers a Mott-Hubbard transition. Two layers of SrVO$_3$ are just at the verge of a Mott-Hubbard transition and hence ideally suited for technological applications of the Mott-Hubbard transition: the heterostructure is highly sensitive to strain, electric field, and temperature. A gate voltage can also turn the insulator into a metal, so that a transistor with ideal on-off (metal-insulator) switching properties is realized.

In the context of realistic calculations for strongly-correlated materials with $d$- or $f$-electrons the efficient computation of multi-orbital models is of paramount importance. Here we introduce a set of invariants for the SU(2)-symmetric Kanamori Hamiltonian which allows to massively speed up the calculation of the fermionic trace in hybridization-expansion continuous-time quantum Monte Carlo algorithms. As an application, we show that, exploiting this set of good quantum numbers, the study of the orbital-selective Mott-transition in systems with up to seven correlated orbitals becomes feasible., 4 pages, 2 figs

We have implemented the $GW$+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare $GW$+DMFT and LDA+DMFT against each other and against experiment for SrVO$_3$. We observed a partial compensation of stronger electronic correlations due to the reduced $GW$ bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and well agree with experiment. Noteworthily, the $GW$+DMFT better reproduces the position of the lower Hubbard side band., Comment: 6 pages, 4 figures

For the thermoelectric properties of NaxCoO2, we analyze the effect of local Coulomb interaction and (disordered) potential differences for Co-sites with adjacent Na-ion or vacancy. The disorder potential alone increases the resistivity and reduces the thermopower, while the Coulomb interaction alone leads only to minor changes compared to the one-particle picture of the local density approximation. Only combined, these two terms give rise to a substantial increase of the thermopower: the number of (quasi-)electrons around the Fermi level is much more suppressed than that of the (quasi-)holes. Hence, there is a particle-hole imbalance acting in the same direction as a similar imbalance for the group velocities. Together, this interplay results in a large positive thermopower. Introducing a thermoelectric spectral density, we located the energies and momenta regions most relevant for the thermopower and changes thereof., Comment: 23 pages, 27 figures, accepted at PRB

The layered vanadium antimonides AV3Sb5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals with a rich phenomenology of strongly correlated electronic phases including charge order and superconductivity. Understanding how the singularities inherent to the kagome electronic structure are linked to the observed many-body phases is a topic of great interest and relevance. Here, we combine angle-resolved photoemission spectroscopy and density functional theory to reveal multiple kagome-derived van Hove singularities (vHs) coexisting near the Fermi level of CsV3Sb5 and analyze their contribution to electronic symmetry breaking. Intriguingly, the vHs in CsV3Sb5 have two distinct flavors - p-type and m-type - which originate from their pure and mixed sublattice characters, respectively. This twofold vHs is unique property of the kagome lattice, and its flavor critically determines the pairing symmetry and ground states emerging in AV3Sb5 series. We establish that, among the multiple vHs in CsV3Sb5, the m-type vHs of the dxz/dyz kagome band and the p-type vHs of the dxy/dx2-y2 kagome band cross the Fermi level to set the stage for electronic symmetry breaking. The former band exhibits pronounced Fermi surface nesting, while the latter contributes via higher-order vHs. Our work reveals the essential role of kagome-derived vHs for the collective phenomena realized in the AV3Sb5 family, paving the way to a deeper understanding of strongly correlated topological kagome systems., Comment: Submitted to Nature Physics on May 28th, 2021. A revised version will appear in Nature Physics

We perform a data-driven dimensionality reduction of the scale-dependent 4-point vertex function characterizing the functional Renormalization Group (fRG) flow for the widely studied two-dimensional $t - t'$ Hubbard model on the square lattice. We demonstrate that a deep learning architecture based on a Neural Ordinary Differential Equation solver in a low-dimensional latent space efficiently learns the fRG dynamics that delineates the various magnetic and $d$-wave superconducting regimes of the Hubbard model. We further present a Dynamic Mode Decomposition analysis that confirms that a small number of modes are indeed sufficient to capture the fRG dynamics. Our work demonstrates the possibility of using artificial intelligence to extract compact representations of the 4-point vertex functions for correlated electrons, a goal of utmost importance for the success of cutting-edge quantum field theoretical methods for tackling the many-electron problem., Comment: 6 pages, 5 figures

Large-gap quantum spin Hall insulators are promising materials for room-temperature applications based on Dirac fermions. Key to engineer the topologically non-trivial band ordering and sizable band gaps is strong spin-orbit interaction. Following Kane and Mele’s original suggestion, one approach is to synthesize monolayers of heavy atoms with honeycomb coordination accommodated on templates with hexagonal symmetry. Yet, in the majority of cases, this recipe leads to triangular lattices, typically hosting metals or trivial insulators. Here, we conceive and realize “indenene”, a triangular monolayer of indium on SiC exhibiting non-trivial valley physics driven by local spin-orbit coupling, which prevails over inversion-symmetry breaking terms. By means of tunneling microscopy of the 2D bulk we identify the quantum spin Hall phase of this triangular lattice and unveil how a hidden honeycomb connectivity emerges from interference patterns in Bloch px ± ipy-derived wave functions. Atomic monolayers of large-gap quantum spin Hall insulators are challenging to synthesize. Here, the authors realize massive Dirac fermions emerging from Bloch wave-function interference on a triangular lattice and achieve topologically non-trivial domains with unprecedented spatial extension.