arXiv subjects

Francesco Petocchi

Publications and source records attributed to Francesco Petocchi.

At least 19 recordsLinked to original sources

arXiv2026

Strange metallicity in the Kagome metal Ni$_3$In: a DMFT investigation

Strange metallicity, characterized by a linear temperature dependence of the resistivity, is observed in a broad range of correlated materials, including heavy-fermion compounds and cuprate superconductors. It has also recently been reported for the Kagome metal Ni$_3$In, where almost localized and itinerant electronic degrees of freedom coexist as a result of a partially flat band. We investigate the correlated electronic structure and transport properties of Ni$_3$In with dynamical mean field theory (DMFT) calculations performed on a minimal single-band Hubbard model, constructed from compact molecular orbitals. Despite the large band filling, even for moderate Hubbard repulsion, we observe a non-Fermi-liquid like frequency dependence of the self-energy, as well as the formation of local magnetic moments. With increased hole doping, a crossover to a heavy Fermi-liquid regime is found. We interpret these results in terms of an effective model for the partially filled narrow band near $k_z=0$.

cond-mat.str-el↗

arXiv2026

Electronic correlations and dynamical screening with ab initio quantum embedding

First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT that combines nonlocal effects at the $GW$ level with a non-perturbative treatment of local correlations within extended dynamical mean-field theory (EDMFT), while providing a controlled double-counting prescription. Crucially, self-consistency in both the Green's function and the dynamically screened interaction is essential to achieve a consistent description of screening processes across energy scales. The efficient computation of this self-consistent solution is enabled here by compressing two-particle correlation functions using interpolative separable density fitting (ISDF). Applying the scheme to the Mott insulator SrMnO$_3$ and the correlated metal LaNiO$_3$, we show that full self-consistency resolves the overscreening inherent to constrained-RPA approaches. By suppressing spurious low-energy screening channels, a Mott-insulating state in quantitative agreement with experiment is obtained for SrMnO$_3$. These results establish fully self-consistent $GW$+EDMFT as a predictive ab initio framework for strongly correlated quantum materials.

cond-mat.str-el↗

arXiv2026

Plasmon assisted superconductivity in LiTi$_2$O$_4$

We combine $GW$ plus extended dynamical mean field theory ($GW$+EDMFT) with the density functional theory for superconductors (SCDFT) framework to study the electronic properties of LiTi$_2$O$_4$. Excellent agreement with experiment is obtained for the density of states, mass enhancement, Sommerfeld coefficient and superconducting $T_c$, if the dynamical nature of the screened Coulomb interaction is taken into account. Our results show that the coupling to collective charge fluctuations (plasmons) plays an important role in the pairing mechanism and explains the remarkably high $T_c$ of this moderately correlated spinel compound.

cond-mat.supr-con↗

arXiv2025

Spin-stripes in the Hubbard model: a combined DMFT and Bethe-Salpeter analysis

The Hubbard model is known to accommodate various electronic orders, including stripes, which are important for understanding the physics of cuprates. We study spin-stripe order in the square lattice Hubbard model as a function of doping and temperature, by solving the Bethe-Salpeter equation with the local vertex from dynamical mean field theory (DMFT), both inside and outside the antiferromagnetic phase. We find broad regions of horizontal/vertical spin stripes at low temperatures for the model with and without next-nearest neighbor hopping. Their wavelength depends on hole doping in a nonlinear fashion, and is highly sensitive to the ratio of nearest and next-nearest neighbor hoppings.

cond-mat.str-el↗

arXiv2025

Next-generation EDIpack: A Lanczos-based package for quantum impurity models featuring general broken-symmetry phases, flexible bath topologies and multi-platform interoperability

We present a next-generation version of EDIpack, a flexible, high-performance numerical library using Lanczos-based exact diagonalization to solve generic quantum impurity problems, such as those introduced in Dynamical Mean-Field Theory to describe extended strongly correlated materials. This new release efficiently solves impurity problems allowing for different broken-symmetry solutions, including superconductivity, featuring local spin-orbit coupling and/or electron-phonon coupling. It provides quick access to dynamical correlation functions on the entire complex frequency plane at zero and low-temperatures. The modular architecture of the software not only provides Fortran APIs but also includes bindings to C/C++, interfaces with Python and Julia or with TRIQS and w2dynamics research platforms, thus ensuring unprecedented level of inter-operability. The outlook includes further extensions to study quantum materials and cold atoms quantum simulators, as well as quantum information applications.

cond-mat.str-el↗

arXiv2025

Ultrafast Electronic Structure Engineering in 1$T$-TaS$_2$: Role of Doping and Amplitude Mode Dynamics

In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the electronic structure to optical excitations to reveal the effect of chemical electron doping on this complex interplay. Transient changes in pristine and electron-doped 1$T$ -TaS$_2$ are measured by femtosecond time-resolved photoelectron spectroscopy and compared to theoretical modeling based on non-equilibrium dynamical mean-field theory and density functional theory. The fine changes in the oscillatory signal of the charge density wave amplitude mode indicate phase-dependent modifications in the Coulomb interaction and the hopping. Furthermore, we find an enhanced fraction of monolayers in the doped system. Our work demonstrates how the combination of time-resolved spectroscopy and advanced theoretical modeling provides insights into the physics of correlated transition metal dichalcogenides.

cond-mat.str-el↗

arXiv2025

Effect of Interlayer Stacking on the Electronic Properties of 1$T$-TaS$_2$

Controlled stacking of van der Waals materials is a powerful tool for exploring the physics of quantum condensed matter. Given the small binding between layers, exploitation for engineering will require a breakthrough in stacking methodology, or an ability to take advantage of thicker defective stacks. Here we describe computational groundwork for the latter, using -- on account of its promise for cold memory applications -- 1$T$-TaS$_2$ as a model system. Comparing recursive Hendricks-Teller calculations and Monte Carlo simulations to published X-ray diffraction data, we obtain the key parameters describing the random stacking in mesoscopic flakes. These then regulate the electronic structures via specification of the random stacks in dynamical mean-field theory simulations. Hubbard repulsion induces strongly correlated metallic, band and Mott insulating layers, providing compelling evidence that electronic properties follow from the coexistence of more than the metallic and insulating planes associated by ordinary band theory.

cond-mat.str-el↗

arXiv2024

The long-range origin of the black hole entropy

The Sachdev-Ye-Kitaev (SYK) model, has emerged as a powerful tool for exploring the quantum nature of black holes, particularly their residual entropy at zero temperature. In this work, we investigate the role of long-range interactions in a chain of SYK dots with power-law decaying couplings and demonstrate how these interactions can lead to finite residual entropy in the strong non-local case. Indeed, as a function of the interaction range, the black-hole phase, found in the isolated SYK, melts into a long-range Fermi-liquid phase in the weak long-range regime and finally reaches the non Fermi-liquid phase in the purely local case. Our results pave the way to the understanding of the role of the interaction range in black hole thermodynamics and quantum information.

cond-mat.str-el↗

arXiv2024

Probing enhanced superconductivity in van der Waals polytypes of V$_x$TaS$_2$

Layered transition metal dichalcogenides (TMDs) stabilize in multiple structural forms with profoundly distinct and exotic electronic phases. Interfacing different layer types is a promising route to manipulate TMDs' properties, not only as a means to engineer quantum devices, but also as a route to explore fundamental physics in complex matter. Here we use angle-resolved photoemission (ARPES) to investigate a strong layering-dependent enhancement of superconductivity in TaS$_2$, in which the superconducting transition temperature, $T_c$, of its $2H$ structural phase is nearly tripled when insulating $1T$ layers are inserted into the system. The study is facilitated by a novel vanadium-intercalation approach to synthesizing various TaS$_2$ polytypes, which improves the quality of ARPES data while leaving key aspects of the electronic structure and properties intact. The spectra show the clear opening of the charge density wave gap in the pure $2H$ phase and its suppression when $1T$ layers are introduced to the system. Moreover, in the mixed-layer $4Hb$ system, we observe a strongly momentum-anisotropic increase in electron-phonon coupling near the Fermi level relative to the $2H$ phase. Both phenomena help to account for the increased $T_c$ in mixed $2H$/$1T$ layer structures.

cond-mat.supr-con↗

arXiv2024

Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators

Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a poor description of the gap size and electronic structure due to the lack of vertex corrections. While it is hard to predict at which order corrections can be neglected, local vertex corrections to all orders can be consistently included by combining $GW$ with extended dynamical mean field theory (EDMFT). Here, we show that \textit{ab initio} multitier $GW$+EDMFT calculations, which achieve full self-consistency in a suitably defined low-energy space, provide an accurate description of semiconductors and band insulators, comparable to the established methods which are typically used for this class of materials. Our results demonstrate that the range of applicability of $GW$+EDMFT extends to weakly correlated systems, and they imply that despite the weak correlations, local vertex corrections are an important ingredient in the diagrammatic treatment of semiconductors and band insulators.

cond-mat.str-el↗

arXiv2024

Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb$_3$Br$_8$

In a well-ordered crystalline solid, insulating behaviour can arise from two mechanisms: electrons can either scatter off a periodic potential, thus forming band gaps that can lead to a band insulator, or they localize due to strong interactions, resulting in a Mott insulator. For an even number of electrons per unit cell, either band- or Mott-insulators can theoretically occur. However, unambiguously identifying an unconventional Mott-insulator with an even number of electrons experimentally has remained a longstanding challenge due to the lack of a momentum-resolved fingerprint. This challenge has recently become pressing for the layer dimerized van der Waals compound Nb$_3$Br$_8$, which exhibits a puzzling magnetic field-free diode effect when used as a weak link in Josephson junctions, but has previously been considered to be a band-insulator. In this work, we present a unique momentum-resolved signature of a Mott-insulating phase in the spectral function of Nb$_3$Br$_8$: the top of the highest occupied band along the out-of-plane dimerization direction $k_z$ has a momentum space separation of $Δk_z=2π/d$, whereas the valence band maximum of a band insulator would be separated by less than $Δk_z=π/d$, where $d$ is the average spacing between the layers. As the strong electron correlations inherent in Mott insulators can lead to unconventional superconductivity, identifying Nb$_3$Br$_8$ as an unconventional Mott-insulator is crucial for understanding its apparent time-reversal symmetry breaking Josephson diode effect. Moreover, the momentum-resolved signature employed here could be used to detect quantum phase transition between band- and Mott-insulating phases in van der Waals heterostructures, where interlayer interactions and correlations can be easily tuned to drive such transition.

cond-mat.str-el↗

arXiv2024

Photo-induced insulator-metal transition in paramagnetic (V$_{1-x}$Cr$_{x}$)$_2$O$_3$

Pump-probe experiments with femtosecond time resolution allow to disentangle the electronic dynamics from the lattice response and thus provide valuable insights into the non-equilibrium behavior of correlated materials. In Cr-doped V$_2$O$_3$, a multi-orbital Mott-Hubbard material which has been intensively investigated for decades, time-resolved experiments reported a photo-induced insulator-metal transition leading to a transient metal state with nonthermal properties. Here, we combine non-equilibrium dynamical mean-field theory with realistic first principles modeling to simulate the ultrafast response of this material to a laser excitation. Our calculations reproduce the insulating initial state, with orbital occupations in agreement with experiment, and reveal an ultrafast pump-induced gap filling associated with a charge reshuffling between the $e_g^π$ and $a_{1g}$ orbitals. However, in contrast to the related compound VO$_2$, the electronic system thermalizes within a few tens of femtoseconds and we find no evidence for the existence of a metastable nonthermal metal. This suggests that the reported nonthermal behavior in the experiments may be associated with the mismatch between the electronic and lattice temperatures.

cond-mat.str-el↗

arXiv2024

Internal consistency of multi-tier $GW$+EDMFT

The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for describing low-energy and strongly correlated physics. In this study, we test the consistency of the multi-tier description by considering different low-energy windows for a series of cubic SrXO$_3$ (X=V,Cr,Mn) perovskites. Specifically, we compare the 3-orbital $t_{2g}$ model, the 5-orbital $t_{2g}+e_g$ model, the 12-orbital $t_{2g}+O_p$ model, and (in the case of SrVO$_3$) the 14-orbital $t_{2g}+e_g+O_p$ model and compare the results to available photoemission and X-ray absorption measurements. The multi-tier method yields consistent results for the $t_{2g}$ and $t_{2g}+e_g$ low-energy windows, while the models with $O_p$ states produce stronger correlation effects and mostly agree well with experiment, especially in the unoccupied part of the spectrum. We also discuss the consistency between the fermionic and bosonic spectral functions and the physical origin of satellite features, and present momentum-resolved charge susceptibilities.

cond-mat.str-el↗

arXiv2023

Correlated electronic structure of La$_3$Ni$_2$O$_7$ under pressure

Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and the clarification of the normal state properties. Here, we study the correlated electronic structure of the high-pressure phase in a four-orbital low-energy subspace using different many-body approaches: $GW$, dynamical mean field theory (DMFT), extended DMFT (EDMFT) and $GW$+EDMFT, with realistic frequency-dependent interaction parameters. The nonlocal correlation and screening effects captured by $GW$+EDMFT result in an instability towards the formation of charge stripes, with the $3d_{z^2}$ as the main active orbital. We also comment on the potential relevance of the rare-earth self-doping pocket, since hole doping suppresses the ordering tendency.

cond-mat.str-el↗

arXiv2023

Nature of the photo-induced metallic state in monoclinic VO$_2$

The metal-insulator transition of VO$_2$, which in equilibrium is associated with a structural phase transition, has been intensively studied for decades. In particular, it is challenging to disentangle the role of Mott physics from dimerization effects in the insulating phase. Femtosecond time-resolved experiments showed that optical excitations can induce a transient metallic state in the dimerized phase, which is distinct from the known equilibrium phases. In this study, we combine non-equilibrium cluster dynamical mean-field theory with realistic first principles modeling to clarify the nature of this laser-induced metallic state. We show that the doublon-holon production by laser pulses with polarization along the V-V dimers and the subsequent inter-orbital reshuffling of the photo-carriers leads to a population of orbital-mixed states and the filling of the gap. The photo-induced metal state is qualitatively similar to a hot electronic state in the dimerized structure, and does not involve a collapse of the Mott gap.

cond-mat.str-el↗

arXiv2023

Fermion quartets on the square lattice

We study a microscopic model for four spinless fermions on the square lattice which exhibits a quartet bound state in the strong coupling regime. The four-particle quantum states are analyzed using symmetry arguments and by introducing a zoo of relevant lattice animals. These considerations, as well as variational and exact diagonalization calculations demonstrate the existence of a narrow quartet band at small hopping and a first order transition to delocalized fermions at a critical hopping parameter, in qualitative contrast to, e. g., the BCS-BEC crossover in the attractive Hubbard model. In the case of pure attraction, an intermediate phase is found, in which a more extended and presumably more mobile hybrid quartet dominates the ground state. We comment on the relevance of the spin degree of freedom and on the reasons why electron quartetting is rarely observed in real materials.

cond-mat.str-el↗

arXiv2023

Electronic structure of few-layer black phosphorus from $μ$-ARPES

Black phosphorus (BP) stands out among two-dimensional (2D) semiconductors because of its high mobility and thickness dependent direct band gap. However, the quasiparticle band structure of ultrathin BP has remained inaccessible to experiment thus far. Here we use a recently developed laser-based micro-focus angle resolved photoemission ($μ$-ARPES) system to establish the electronic structure of 2-9 layer BP from experiment. Our measurements unveil ladders of anisotropic, quantized subbands at energies that deviate from the scaling observed in conventional semiconductor quantum wells. We quantify the anisotropy of the effective masses and determine universal tight-binding parameters which provide an accurate description of the electronic structure for all thicknesses.

cond-mat.mes-hall↗

arXiv2023

Light-induced insulator-metal transition in Sr$_2$IrO$_4$ reveals the nature of the insulating ground state

Sr$_2$IrO$_4$ has attracted a lot of attention due to its structural and electronic similarities to La$_2$CuO$_4$ which is the parent compound of high-T$_c$ superconducting cuprates. It was proposed to be a strong spin-orbit coupled J$_{eff}$ = 1/2 Mott insulator, but the Mott nature of its insulating ground state and the origin of the gap have not been conclusively established. Here, we use ultrafast laser pulses to realize an insulator-metal transition in Sr$_2$IrO$_4$ and probe the resulting dynamics using time- and angle-resolved photoemission spectroscopy. We observe a closing of the gap and the formation of weakly-renormalized electronic bands in the gap region. Comparing these observations to the expected temperature and doping evolution of Mott gaps and Hubbard bands provides clear evidence that the insulating state does not originate from Mott correlations. We instead propose a correlated band insulator picture, where antiferromagnetic correlations play a key role in the opening of the gap. More broadly, our results demonstrate that energy-momentum resolved nonequilibrium dynamics can be used to clarify the nature of equilibrium states in correlated materials.

cond-mat.str-el↗