arXiv subjects

Gianni Profeta

Publications and source records attributed to Gianni Profeta.

At least 19 recordsLinked to original sources

arXiv2026

Anisotropic electron scattering and Migdal effect in semiconductor detectors

Cryogenic semiconductor detectors are widely used in dark matter direct detection. Electronic excitations in these materials can be caused either by direct dark matter electron scattering events, or indirectly via dark matter nuclear scattering events. For nuclear scattering of light dark matter, the event rate is enhanced due to an inelastic process known as the Migdal effect. Both the electron recoils and the Migdal effect in semiconductors depend on the dielectric function of the target material via the so-called energy loss function (ELF). In the standard approach found in the literature, the ELF is approximated as isotropic to simplify the calculation of the event rate. We introduce a practical method for computing the event rate for a general anisotropic ELF. We find that the daily modulation of the Migdal rate arises solely due to the quadrupole component of the ELF, whereas in electron scattering all spherical harmonic components affect the rate. We apply the formalism to study the daily modulation in silicon and gallium arsenide detectors.

hep-ph↗

arXiv2026

Twistronic control of shift current in multilayer moiré system

The bulk photovoltaic effect in non-centrosymmetric materials provides an alternative mechanism for the conversion of light into a current response compared to p-n junctions. Among its various contributions, the shift current is particularly attractive because it is governed by the geometric properties of electronic wavefunctions and can generate large photocurrents in low-dimensional materials. Here, we investigate the evolution of the shift current response in mono-, bi-, and trilayer H-MoS2, as well as in twisted moiré bilayers and trilayers. To describe large moiré supercells we develop a Slater-Koster tight-binding model parametrized from first-principles calculations. The resulting electronic structures and shift-current responses are compared with density functional theory calculations and Wannier-interpolated results to verify the accuracy of the approach. The model accurately reproduces the electronic structure near the band edges and captures the main spectral features of the shift current conductivity. We show that twisting breaks the crystal symmetry and activates additional conductivity tensor components that are forbidden in untwisted structures, leading to new tunable in-plane photocurrent components. Analysis of the shift distance reveals a direct connection between the twist-induced modification of the electronic wavefunctions and the increase of the nonlinear response. Our results establish the twist angle as an effective parameter for engineering shift current generation in multilayer transition-metal dichalcogenide base systems and demonstrate that tight-binding approaches provide a practical route for exploring nonlinear optical phenomena in large-scale moiré materials beyond the limits of conventional first-principles calculations.

cond-mat.mtrl-sci↗

arXiv2026

Ligand-mediated Origin of Altermagnetic Spin-Splitting

Altermagnets host spin-split electronic bands despite zero net magnetization, opening new routes for spintronics beyond conventional ferromagnets. Going beyond symmetry-based classifications, which specify allowed terms but not their hierarchy, here we use first-principles calculations and Wannier Hamiltonian engineering to uncover the microscopic bonding contributions of altermagnetic spin splitting in the $g$-wave altermagnet Co$_{1/4}$NbSe$_2$. We show that the splitting is captured by a short-range tight-binding model, establishing its local origin. By selectively controlling hopping channels, we demonstrate that the dominant contribution arises not from direct magnetic-ion hopping, but from ligand-mediated hybridization that transfers anisotropy to itinerant states. This identifies ligand-assisted coupling as the key mechanism of altermagnetic spin splitting and provides a microscopic bridge between minimal models and symmetry guided first-principles material searches, enabling real-space design of altermagnetic functionality.

cond-mat.mtrl-sci↗

arXiv2026

Anisotropic sub-band splitting mechanisms in strained HgTe: a first principles study

Mercury telluride is a canonical material for realizing topological phases, yet a full understanding of its electronic structure remains challenging due to subtle competing effects. Using first-principles calculations and $\mathbf{k}\cdot\mathbf{p}$ modelling, we study its topological phase diagram under strain. We show that linearly $k$-dependent higher-order $C_4$ strain terms are important for capturing the correct low-energy behaviour. These terms lead to a nontrivial $k$-dependence of the sub-band splitting arising from the interplay of strain and bulk inversion asymmetry. This explains the camel-back feature in the tensile regime and supports the emergence of a Weyl semimetal phase under compressive strain.

cond-mat.mtrl-sci↗

arXiv2026

Plasmon Engineering in Intercalated 2H-TaS$_2$

Plasmons in low dimensional materials provide a powerful platform for nanoscale control of light matter interactions, yet strategies to tailor their coherence and dissipation remain limited. Here, we demonstrate that transition metal intercalation offers a fundamentally distinct route to engineer plasmonic response in layered materials. By combining high-resolution core-level photoemission spectroscopy with first-principles calculations, we show that Fe and Co intercalation in 2H-TaS2 does not act as conventional electron doping, but instead reshapes the low energy electronic structure through orbital hybridization and structural reconstruction. This process introduces a dense continuum of low energy excitations that efficiently damp and ultimately suppress the plasmon mode. First principle calculations of the energy loss function reveal a transition from a well defined collective excitation to an overdamped response, signaling the breakdown of coherent charge dynamics. Our results establish intercalation as a chemically controlled pathway to tune plasmon losses and dielectric response in quantum van der Waals materials, providing a new design principle for plasmonic and optoelectronic functionalities at the nanoscale.

cond-mat.mtrl-sci↗

arXiv2026

Antiferromagnetic stripe phase and large-gap insulating ground state of the correlated $\sqrt{3}\times\sqrt{3}$~R30$^{\circ}$-Sn/Si(111) single atomic layer

The one-third monolayer Sn layer on Si(111) has long been considered a benchmark system for exploring two-dimensional Mott physics, owing to its narrow bandwidth and sizable on-site Coulomb repulsion. Previous experiments suggested the emergence of a low-temperature Mott insulating phase with an energy gap of only a few tens of meV, while theory predicted a possible antiferromagnetic ordering that remained experimentally elusive. Here, by combining low-temperature scanning tunneling microscopy/spectroscopy with first-principles calculations, we reveal that the $\sqrt{3}\times\sqrt{3}$~R30$^{\circ}$-Sn/Si(111) surface undergoes a transition below 30K into a robust insulating state characterized by a remarkably large gap of about 440 $\pm$ 120 meV at 4K, five to ten times larger than previously reported. Quasiparticle interference imaging uncovers a well-defined $2\sqrt{3}\times\sqrt{3}$~R30$^{\circ}$-Sn/Si(111) superstructure, providing direct evidence for a two-dimensional stripe-like antiferromagnetic order. Ab initio calculations reveal that the silicon substrate stabilizes this phase through strong nonlocal tin-tin interactions, highlighting the decisive role of substrate-driven correlations in the $\sqrt{3}\times\sqrt{3}$~R30$^{\circ}$-Sn/Si(111) system.

cond-mat.str-el↗

arXiv2026

Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory

Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear quantum effects to correctly predict and describe the structures and phase transition pressures observed experimentally. Herein, we show that the nuclear-electronic orbital density functional theory (NEO-DFT) method, which treats specified nuclei quantum mechanically on the same level as the electrons, is capable of accurately describing nuclear quantum effects in superconducting hydrides and ice. NEO-DFT predicts the hydrogen-bond symmetrization pressure in H$_3$S and D$_3$S, benchmarking against the more expensive stochastic self-consistent harmonic approximation (SSCHA) method, and predicts the correct symmetric Fm$\bar{3}$m structure for LaH$_{10}$ at a wide range of pressures. NEO-DFT also predicts the ice VIII to ice X phase transition pressures for H$_2$O and D$_2$O in agreement with experimental measurements. The accuracy, computational efficiency, and broad applicability of the NEO method opens the door for expanded large-scale studies into these types of systems.

cond-mat.supr-con↗

arXiv2026

Emergent 3D Fermiology and Magnetism in an Intercalated Van der Waals System

Intercalation of magnetic atoms into van der Waals materials provides a versatile platform for tailoring unconventional magnetic properties. However, its impact on electronic dimensionality and exchange mechanisms remains poorly understood. Using Fe-intercalated TaS$_2$ as a model system, we combine X-ray absorption and resonant inelastic scattering with angle-resolved photoemission and first-principles calculations to reveal that intercalation reshapes the host electronic structure. We identify a spin-polarized intercalant-host hybridized band with pronounced out-of-plane dispersion crossing the Fermi level, providing an itinerant channel for interlayer magnetic exchange. This mechanism explains the breakdown of a purely atomic picture and establishes a direct link between lattice geometry, electronic dispersion, and magnetic order. Our findings demonstrate that intercalant-induced itinerancy enables tunable interlayer coupling in otherwise layered magnets, offering a general microscopic framework for engineering magnetic dimensionality in a broad class of intercalated vdW materials.

cond-mat.mtrl-sci↗

arXiv2025

Multi-Gap superconductivity in HgS under pressure

Mercury chalcogenides is a class of materials that exhibit diverse structural phases under pressure, hosting exotic physical properties, including topological phases and chiral phonons. In particular, recent experimental results on HgS reports a new superconducting phase at 21 GPa, whose origin is unknown. In this letter we theoretically investigate the pressure-induced structural phase transition in HgS and the emergence of superconductivity in the rock salt phase. Remarkably, we discover that the rock salt phase hosts a two-gap superconducting phase originating from distinct Fermi surfaces. The unusually high critical temperature of 11 K emerges naturally within this multiband scenario, highlighting the role of interband coupling beyond isotropic approximation. These results place HgS among the few systems where multiband superconductivity is observed.

cond-mat.supr-con↗

arXiv2025

The electronic structure of a doped Mott-Hubbard surface

The Sn/Si(111)-({\sqrt}3{\times}{\sqrt}3)R30° surface, a 2D Mott insulator, has long been predicted and then found experimetally to metallize and even turn superconducting upon boron doping. In order to clarify the structural, spectroscopic and theoretical details of that evolution, here we present ARPES data supplementing morphology and scanning tunneling measurements. These combined experimental results are compared with predictions from a variety of electronic structure approaches, mostly density functional DFT+U, but not neglecting Mott-Hubbard models, both ordered and disordered. These theoretical pictures address different spectroscopic aspects, including the 2D Fermi surface, the Hubbard bands, etc. While no single picture account for all observations at once,the emergent hypothesis compatible with all data is that metallization arises from sub-subsurface boron doping, additional to the main standard subsurface boron geometry, that would leave the surface insulating. These results advance the indispensable frame for the further understanding of this fascinating system.

cond-mat.str-el↗

arXiv2025

Backscattering in Topological Edge States Despite Time-Reversal Symmetry

Spin-momentum-locked edge states of quantum spin Hall insulators (QSHIs) provide a compelling platform for spintronic applications, owing to their intrinsic protection against backscattering from non-magnetic disorder. This protection emerges from time-reversal symmetry, which pairs Kramers partners of helical edge modes with opposite spin and momentum, thereby strictly forbidding elastic single-particle backscattering within the pair. Yet, contrary to the idealized notion of linear edge bands, the non-monotonic dispersions of realistic materials can host multiple Kramers pairs, reintroducing backscattering channels between them without violating time-reversal symmetry. Here, we investigate inter-Kramers pair backscattering in the non-linear edge bands of the QSHI indenene, highlighting a critical aspect of edge-state stability. Using quasiparticle interference in scanning tunneling spectroscopy -- a direct probe of backscattering -- we observe pairwise coupling between energy-degenerate Kramers pairs, while energy regions with only a single Kramers pair remain strictly protected. Supported by theoretical analysis, our findings provide an unprecedented experimental demonstration of edge state backscattering fully consistent with their underlying topological protection. This insight has profound implications for numerous QSHI candidates, emphasizing that the mere presence of gap-traversing edge modes does not inherently guarantee their protection against backscattering.

cond-mat.mes-hall↗

arXiv2025

Multiferroic nematic d-wave altermagnetism driven by orbital-order on the honeycomb lattice

Altermagnets provide promising platforms for unconventional magnetism, whose controllability would enable a whole new generation of spintronic devices. While a variety of bulk altermagnets have been discovered, altermagnetism in two-dimensional van der Waals materials has remained elusive. Here we demonstrate that the strained honeycomb monolayer VCl$_{3}$ is an orbital-order-driven ferroelectric altermagnet, exhibiting a significant and switchable spin-splitting. By using low-energy Hamiltonian and first-principles methods in combination with symmetry analysis, we reveal a unique anti-ferro-orbital-antiferromagnetic phase characterized by a 2D nematic $d$-wave altermagnetic spin splitting, tightly coupled with an orbital-ordered induced ferroelectric polarization. Finally, through symmetry mode analysis, we investigate how structural distortions favor the intricate interplay between orbital, altermagnetic, and ferroelectric degrees of freedom. Our study identifies VCl$_3$ as a prototypical 2D orbital-order-driven multiferroic altermagnet on the honeycomb lattice, establishing a van der Waals monolayer featuring altermagnetic ferroelectricity.

cond-mat.mtrl-sci↗

arXiv2025

Darkness in interlayer and charge density wave states of 2H-TaS2

The wave-like nature of electrons is evident from quantum interference effects observed during the photoemission process. When there are different nuclei in the unit cell of a crystal and/or structural distortions, photo-electron wavefunctions can interfere, giving rise to peculiar intensity modulation of the spectrum, which can also hide energy states in a photoemission experiment. The 2H phase of transition metal dichalcogenides, with two nonequivalent layers per unit cell and charge density wave distortion, is an optimal platform for such effects to be observed. Here, we discover undetectable states in 2H-TaS2, interpreting high-resolution angular resolved photoemission spectroscopy considering interference effects of the correlated electron wave functions. In addition, phase mismatching induced by the charge density wave distortion, results in evident signature of the phase transition in the photoemission spectrum. Our results highlight the importance of quantum interference, electronic correlations and structural distortion to understand the physics of layered materials.

cond-mat.str-el↗

arXiv2024

Multicomponent magneto-orbital order and magneto-orbitons in monolayer VCl3

Van der Waals monolayers featuring magnetic states provide a fundamental building block for artificial quantum matter. Here, we establish the emergence of a multicomponent ground state featuring magneto-orbital excitations of the 3d2-transition metal trihalide VCl3 monolayer. We show that monolayer VCl3 realizes a ground state with simultaneous magnetic and orbital ordering using density functional theory. Using first-principles methods we derive an effective Hamiltonian with intertwined spin and orbital degree of freedom, which we demonstrate can be tuned by strain. We show that magneto-orbitons appear as the collective modes of this complex order, and arise from coupled orbiton magnon excitations due to the magneto-orbital coupling in the system. Our results establish VCl3 as a promising 2D material to observe emergent magneto-orbital excitations and provide a platform for multicomponent symmetry breaking.

cond-mat.str-el↗

arXiv2024

Doping the spin-polarized Graphene minicone on Ni(111)

In the attempt to induce spin-polarized states in graphene, rare-earth deposition on Gr/Co(0001) has been demonstrated to be a successful strategy: the coupling of graphene with the cobalt substrate provides spin-polarized conical-shaped states (mini-cone) and the rare-earth deposition brings these states at the Fermi level. In this manuscript we theoretically explore the feasibility of an analogue approach applied on Gr/Ni(111) doped with rare-earth ions. Even if not well mentioned in the lecture also this system owns a mini-cone, similar to the cobalt case. By testing different rare-earth ions, not only we suggest which one can provide the required doping but we explain the effect behind this proper charge transfer.

cond-mat.mtrl-sci↗

arXiv2024

Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?

The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature superconducting phases in various hydrides under high pressure have ignited optimism, suggesting that the realization of near-ambient superconductivity might be on the horizon. However, the preparation of hydride samples tends to promote the emergence of various metastable phases, marked by a low level of experimental reproducibility. Identifying these phases through theoretical and computational methods entails formidable challenges, often resulting in controversial outcomes. In this paper, we consider N-doped LuH3 as a prototypical complex hydride: By means of machine-learning-accelerated force-field molecular dynamics, we have identified the formation of H2 molecules stabilized at ambient pressure by nitrogen impurities. Importantly, we demonstrate that this molecular phase plays a pivotal role in the emergence of a dynamically stable, low-temperature, experimental-ambient-pressure superconductivity. The potential to stabilize hydrogen in molecular form through chemical doping opens up a novel avenue for investigating disordered phases in hydrides and their transport properties under near-ambient conditions.

cond-mat.supr-con↗

arXiv2023

Symmetry breaking in vanadium trihalides

In the light of new experimental evidence we study the insulating ground state of the $3d^2$-transition metal trihalides VX$_3$ (X=Cl, I). Based on Density Functional Theory with the Hubbard correction (DFT$+U$) we systematically show how these systems host multiple metastable states characterized by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site $d$ density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the $a_{1g}$ orbital occupied in a distorted VX$_6$ octahedra driven by an optical phonon mode.

cond-mat.str-el↗

arXiv2023

Unveiling the pairing Symmetry of the superconducting Sn/Si(111) via angle-resolved THz pump spectroscopy

Doping tin surface epitaxially grown on silicon, Sn/Si(111), with boron atoms yields the appearance of a superconducting (SC) phase below $T_c\sim 4-5$K. Even though the pairing mechanism remains unknown, experimental evidence of chiral $d-$wave superconductivity has been recently reported, then ruling out a phonon-mediated pairing. Here we study theoretically the SC phase and symmetries of the doped Sn/Si(111) within a $t-J$ model. We analyze the photo-excitation of the system by intense THz pulses and show that the polarization dependence of the induced current can distinguish between different symmetries of the SC gap, thus providing a novel experimental mean to investigate the spectroscopic features of the Sn/Si(111) across the SC transition.

cond-mat.supr-con↗