arXiv subjects

Lucian Covaci

Publications and source records attributed to Lucian Covaci.

At least 19 recordsLinked to original sources

arXiv2026

Bandwidth-Limited Critical Currents in Electrically Tunable Moiré Bands

Moiré superlattices host narrow minibands whose bandwidth governs correlated and topological phases. Here, we demonstrate that the bandwidth also sets the critical current for the onset of out-of-equilibrium transport. In bilayer graphene aligned to hexagonal boron nitride, we explore the high-current transport regime as we continuously flatten the valence miniband using an out-of-plane displacement field. We observe a significant reduction in the critical current, which is captured by a minimal analytical model and corresponds to the calculated narrowing of the miniband. Moreover, by comparing distinct moiré platforms, we show that the scaling between critical current and bandwidth is a universal feature of graphene superlattices. Our results reveal a direct link between miniband dispersion and high-current transport, and establish this regime as a fast and accessible electrical probe of bandwidth evolution.

cond-mat.mes-hall↗

arXiv2026

Gate-Tunable Resonances and 1D Channel in a Graphene Nanoslide

We present a theory of the graphene nanoslide, a fundamental device for graphene straintronics that realizes a single pseudogauge barrier. We solve the scattering problem in closed form and demonstrate that the nanoslide gives rise to a hybrid pseudogauge and electrostatic cavity in the bipolar regime, and hosts one-dimensional transverse channels. The latter can be tuned using a bottom gate between valley-chiral or counterpropagating modes, as well as one-dimensional flatbands. Hence, the local density of states near the barrier depends strongly on the gate voltage with a tunable sublattice and electron-hole asymmetry. In the presence of electron-electron interactions, the nanoslide allows for \textit{in-situ} tuning between a chiral and ordinary Tomonaga-Luttinger liquid.

cond-mat.mes-hall↗

arXiv2026

Evolution of the Berry curvature dipole in uniaxially strained bilayer graphene

While in pristine bilayer graphene the Berry curvature dipole (BCD), a necessary ingredient for the nonlinear anomalous Hall effect, is zero, uniaxial strain can give rise to finite BCD. We investigate this by using a tight-binding (TB) approach build on the Slater-Koster parameterization to capture lattice deformation effects often missed by continuum models. We demonstrate that the BCD's evolution with strain and doping is highly sensitive to the choice in parameterization, particularly when including the longer range interlayer skew hoppings. Additionally, out-of-plane compression enhances the response by broadening the Dirac cones. These findings benchmark low-energy continuum models and highlight the necessity of realistic tight-binding models for accurately predicting strain-engineered Hall effects in bilayer graphene.

cond-mat.mes-hall↗

arXiv2025

Single-photon detection enabled by negative differential conductivity in moiré superlattices

Detecting individual light quanta is essential for quantum information, space exploration, advanced machine vision, and fundamental science. Here, we introduce a novel single photon detection mechanism using highly photosensitive non-equilibrium electron phases in moiré materials. Using tunable bands in bilayer graphene/hexagonal-boron nitride superlattices, we engineer negative differential conductance and a sensitive bistable state capable of detecting single photons. Operating in this regime, we demonstrate single-photon counting at mid-infrared (11.3 microns) and visible wavelengths (675 nanometres) and temperatures up to 25 K. This detector offers new prospects for broadband, high-temperature quantum technologies with CMOS compatibility and seamless integration into photonic integrated circuits (PICs). Our analysis suggests the mechanism underlying our device operation originates from negative differential velocity, and represents an important milestone in the field of high-bias transport in two-dimensional moiré quantum materials.

cond-mat.mes-hall↗

arXiv2025

Elastic Screening of Pseudogauge Fields in Graphene

Lattice deformations in graphene couple to the low-energy electronic degrees of freedom as effective scalar and gauge fields. Using molecular dynamics simulations, we show that the optical component of the displacement field, i.e., the relative motion of different sublattices, contributes at equal order as the acoustic component and effectively screens the pseudogauge fields. In particular, we consider twisted bilayer graphene and corrugated monolayer graphene. In both cases, optical lattice displacements significantly reduce the overall magnitude of the pseudomagnetic fields. For corrugated graphene, optical contributions also reshape the pseudomagnetic field and significantly modify the electronic bands near charge neutrality. Previous studies based on continuum elasticity, which ignores this effect, have therefore systematically overestimated the strength of the strain-induced pseudomagnetic field. Our results have important consequences for the interpretation of experiments and design of straintronic applications.

cond-mat.mes-hall↗

arXiv2025

Machine-Learning Interatomic Potential for Twisted Hexagonal Boron Nitride: Accurate Structural Relaxation and Emergent Polarization

The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moiré bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at picometer scale, can lead to pronounced ferroelectric polarization. Accurately determining this reconstruction utilizing ab initio methods is unfeasible for the relevant system sizes, but modern machine-learning interatomic potentials offer a viable solution. Here, we present the Gaussian Approximation Potential for twisted hexagonal boron nitride (hBN) layers validated against ab initio datasets. This approach enables the precise analysis of their structural properties, which is particularly relevant at small twist angles. We couple the structural information to a tight-binding model based on accurate interatomic positioning, and determine the twist-dependent polarization, yielding results that closely align with previous experimental findings - even at room temperature. This methodology enables further studies that are unattainable otherwise and is transferable to other 2D materials of interest.

cond-mat.mtrl-sci↗

arXiv2024

Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides

We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing $MoS_2$ as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.

cond-mat.mtrl-sci↗

arXiv2024

One-dimensional Lieb superlattices: from the discrete to the continuum limit

The Lieb lattice is one of the simplest lattices that exhibits both linear Dirac-like and flat topological electronic bands. We propose to further tailor its electronic properties through periodic 1D electrostatic superlattices (SLs), which, in the long wavelength limit, were predicted to give rise to novel transport signatures, such as the omnidirectional super-Klein tunnelling (SKT). By numerically modelling the electronic structure at tight-binding level, we uncover the evolution of the Lieb SL band structure from the discrete all the way to the continuum regime and build a comprehensive picture of the Lieb lattice under 1D potentials. This approach allows us to also take into consideration the discrete lattice symmetry-breaking that occurs at the well/barrier interfaces created by the 1D SL, whose consequences cannot be explored using the previous low energy and long wavelength approaches. We find novel features in the band structure, among which are intersections of quadratic and flat bands, tilted Dirac cones, or series of additional anisotropic Dirac cones at energies where the SKT is predicted. Such features are relevant to experimental realizations of electronic transport in Lieb 1D SL realized in artificial lattices or in real material systems like 2D covalent organic/metal-organic frameworks and inorganic 2D solids.

cond-mat.mes-hall↗

arXiv2023

Flattening conduction and valence bands for interlayer excitons in a moiré MoS$_2$/WSe$_2$ heterobilayer

We explore the flatness of conduction and valence bands of interlayer excitons in MoS$_2$/WSe$_2$ van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moiré pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moiré potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the $Γ$-point and the band flattening are \textit{reduced} with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moiré hole, and (ii) that the moiré depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moiré twistronics, while also revealing alternate feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.

cond-mat.mes-hall↗

arXiv2023

Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers

When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moiré pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moiré stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moiré-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moiré mini-band in width against the moiré-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10~meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand.

cond-mat.mes-hall↗

arXiv2020

Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization

The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications.

cond-mat.mtrl-sci↗

arXiv2020

Evidence of Flat Bands and Correlated States in Buckled Graphene Superlattices

Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking example is the creation of flat-bands in bilayer-graphene for certain 'magic' twist-angles between the orientations of the two layers. The quenched kinetic-energy in these flat-bands promotes electron-electron interactions and facilitates the emergence of strongly-correlated phases such as superconductivity and correlated-insulators. However, the exquisite fine-tuning required for finding the magic-angle where flat-bands appear in twisted-bilayer graphene, poses challenges to fabrication and scalability. Here we present an alternative route to creating flat-bands that does not involve fine tuning. Using scanning tunneling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically-flat substrate can be forced to undergo a buckling-transition, resulting in a periodically modulated pseudo-magnetic field, which in turn creates a post-graphene material with flat electronic bands. Bringing the Fermi-level into these flat-bands by electrostatic doping, we observe a pseudogap-like depletion in the density-of-states, which signals the emergence of a correlated-state. The described approach of 2D crystal buckling offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat-bands.

cond-mat.mes-hall↗

arXiv2020

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N~10^10). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimised for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centers, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions.

cond-mat.mes-hall↗

arXiv2019

Flat Bands in Buckled Graphene Superlattices

Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition, which results in periodically strained superlattices. By using scanning tunneling microscopy and spectroscopy and support from numerical simulations, we show that such lateral superlattices in graphene lead to a periodically modulated pseudo-magnetic field, which in turn creates a post-graphene material with flat electronic bands. The described approach of controllable buckling of 2D crystals offers a venue for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands.

cond-mat.mes-hall↗

arXiv2015

Using magnetic stripes to stabilize superfluidity in electron-hole double monolayer graphene

Experiments have confirmed that double monolayer graphene cannot generate finite temperature electron-hole superfluidity. This has been shown to be due to very strong screening of the electron-hole pairing attraction. The linear dispersing energy bands in monolayer graphene prevent attempts to reduce the strength of the screening. We propose a new hybrid device in which the two sheets of monolayer graphene are placed in a modulated periodic perpendicular magnetic field. Such a magnetic field preserves the isotropic Dirac cones of the original monolayers but it reduces the slope of the cones so that the monolayer Fermi velocity $v_F$ is smaller. We show that with current experimental techniques, this reduction in $v_F$ can sufficiently weaken the screening to permit electron-hole superfluidity at measurable temperatures.

cond-mat.supr-con↗

arXiv2015

Collapse of the low temperature insulating state in Cr-doped V$_2$O$_3$ thin films

We have grown epitaxial Cr-doped V$_2$O$_3$ thin films with Cr concentrations between $0$ and $20\%$ on $(0001)$-Al$_2$O$_3$ by oxygen-assisted molecular beam epitaxy. For the highly doped samples (> $3\%$), a regular and monotonous increase of the resistance with decreasing temperature is measured. Strikingly, in the low doping samples (between $1\%$ and $3\%$), a collapse of the insulating state is observed with a reduction of the low temperature resistivity by up to 5 orders of magnitude. A vacuum annealing at high temperature of the films recovers the low temperature insulating state for doping levels below $3\%$ and increases the room temperature resistivity towards the values of Cr-doped V$_2$O$_3$ single crystals. It is well-know that oxygen excess stabilizes a metallic state in V$_2$O$_3$ single crystals. Hence, we propose that Cr doping promotes oxygen excess in our films during deposition leading to the collapse of the low temperature insulating state at low Cr concentrations. These results suggest that slightly Cr-doped V$_2$O$_3$ films can be interesting candidates for field effect devices.

cond-mat.str-el↗

arXiv2015

Real-space calculation of the conductivity tensor for disordered topological matter

We describe an efficient numerical approach to calculate the longitudinal and transverse Kubo conductivities of large systems using Bastin's formulation. We expand the Green's functions in terms of Chebyshev polynomials and compute the conductivity tensor for any temperature and chemical potential in a single step. To illustrate the power and generality of the approach, we calculate the conductivity tensor for the quantum Hall effect in disordered graphene and analyze the effect of the disorder in a Chern insulator in Haldane's model on a honeycomb lattice.

cond-mat.mes-hall↗

arXiv2015

An electric-field driven Mott metal-insulator transition in correlated thin films: an inhomogeneous dynamical mean-field theory approach

Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half-filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, an independent layer approximation (ILA) is considered, in which the properties of each layer are approximated by a homogeneous bulk environment. A comparison between the two approaches reveals that the less expensive ILA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab.

cond-mat.str-el↗