arXiv subjects

Adalberto Fazzio

Publications and source records attributed to Adalberto Fazzio.

At least 19 recordsLinked to original sources

arXiv2026

Controllable Quantum Spin Hall Phases in Bi$_2$Te$_3$-Family van der Waals Heterobilayers

The tunability and control of topological edge/surface states are crucial for the development of new device applications. In this work, by combining first-principles calculations and Wannier-based tight-binding methods, we show the emergence of quantum spin Hall phases in van der Waals heterostructures formed by stacking two trivial quintuple layers from the Bi$_2$Te$_3$ family. We demonstrate the tunability of the edge states under interlayer strain and external electric field effects, suggesting the possibility of switching topological edge states on/off by external control. Additionally, the quantum spin Hall edge channels remain robust against interlayer twist, highlighting their stability against external perturbations. Our results provide a new way to create and manipulate two-dimensional topological phases in systems based on Bi$_2$Te$_3$ family, which can be valuable for practical applications, such as topological field effect transistors and spintronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Engineering Quantum Phases in Two Dimensions via Vacancy-Induced Electronic Reconstruction

Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects naturally combine both ingredients. Here, we demonstrate a general and material-independent mechanism by which atomic vacancies can induce topological phase transitions in two-dimensional semiconductors that are otherwise topologically trivial. Vacancies generate locally ordered dangling-bond states governed by well-defined hopping and spin-orbit interactions, while their spatial distribution and mutual coupling introduce long-range disorder. As vacancy concentration increases, the hybridization of these defect states forms an emergent electronic subspace that undergoes a topological transition. Using a tight-binding framework supported by large-scale density functional theory calculations, we show that this vacancy-induced electronic reconstruction can robustly stabilize quantum spin Hall, quantum anomalous Hall, and Weyl semimetal phases, depending on symmetry breaking and spin polarization. Our results establish vacancies not merely as perturbations, but as active design elements capable of transforming trivial insulators into topological quantum matter, opening realistic routes for defect-engineered topological devices.

cond-mat.mtrl-sci↗

arXiv2024

Interacting Virtual Topological Phases in Defect-Rich 2D Materials

We investigate the robustness of {\it virtual} topological states -- topological phases away from the Fermi energy -- against the electron-electron interaction and band filling. As a case study, we employ a realistic model to investigate the properties of vacancy-driven topological phases in transition metal dichalcogenides (TMDs) and establish a connection between the degree of localization of topological wave functions, the vacancy density, and the electron-electron interaction strength with the topological phase robustness. We demonstrate that electron-electron interactions play a crucial role in degrading topological phases thereby determining the validity of single-particle approximations for topological insulator phases. Our findings can be naturally extended to {\it virtual} topological phases of a wide range of materials.

cond-mat.mtrl-sci↗

arXiv2024

Reentrant topological phase in half-Heusler compounds

Half-Heusler compounds are known for their various compositions and multifunctional properties including topological phases. In this study, we investigate the topological classification of this class of materials based on the ordering of the $\Gamma_6$, $\Gamma_8$ states, and a previously overlooked $\Gamma_6^*$ state, during an adiabatic expansion process. Using first-principles calculations based on density functional theory, we observed that the non-trivial topology is governed by a three-band mechanism. We provide a simple model derived from $k\cdot p$ Hamiltonian that interprets the topological phase in half-Heusler systems. Additionally, we explore the robustness of the topological phase under tension and a new perspective on the topological nature of half-Heusler compounds.

cond-mat.mtrl-sci↗

arXiv2024

Covariant Jacobi-Legendre expansion for total energy calculations within the projector-augmented-wave formalism

Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations and rotations having that point as a centre. Hence, one can construct locally invariant machine-learning density predictors. However, the widely used projector augmented wave (PAW) implementation of DFT requires the evaluation of the one-center augmentation contributions, that are not rotationally invariant. Building on our recently proposed Jacobi-Legendre charge-density scheme, we construct a covariant Jacobi-Legendre model capable of predicting the local occupancies needed to compose the augmentation charge density. Our formalism is then applied to the prediction of the energy barrier for the 1H-to-1T phase transition of two-dimensional MoS$_2$. With extremely modest training, the model is capable of performing a non-self-consistent nudged elastic band calculation at virtually the same accuracy as a fully DFT-converged one, thus saving thousands of self-consistent DFT steps. Furthermore, at variance with machine-learning force fields, the charge density is here available for any nudged elastic band image, so that we can trace the evolution of the electronic structure across the phase transition.

cond-mat.mtrl-sci↗

arXiv2024

Unraveling the Spin-to-Charge Current Conversion Mechanism and Charge Transfer Dynamics at Interface of Graphene/WS$_2$ Heterostructures at Room Temperature

We report experimental investigations of spin-to-charge current conversion and charge transfer dynamics (CT) at the interface of graphene/WS$_2$ van der Waals heterostructure. Pure spin current was produced by the spin precession in the microwave-driven ferromagnetic resonance of a permalloy film (Py-Ni$_{81}$Fe$_{19}$) and injected into the graphene/WS$_2$ heterostructure through the spin pumping process. The observed spin-to-charge current conversion in the heterostructure is attributed to inverse Rashba-Edelstein effect (IREE) at the graphene/WS$_2$ interface. Interfacial CT dynamics in this heterostructure was investigated based on the framework of core-hole-clock (CHC) approach. The results obtained from spin pumping and CHC studies show that the spin-to-charge current conversion and charge transfer process are more efficient in the graphene/WS$_2$ heterostructure compared to isolated WS2 and graphene films. The results show that the presence of WS$_2$ flakes improves the current conversion efficiency. These experimental results are corroborated by density functional theory (DFT) calculations, which reveal (i) Rashba spin-orbit splitting of graphene orbitals and (ii) electronic coupling between graphene and WS$_2$ orbitals. This study provides valuable insights for optimizing the design and performance of spintronic devices.

cond-mat.mes-hall↗

arXiv2024

Magnetic control of Weyl nodes and wave packets in three-dimensional warped semimetals

We investigate the topological phase transitions driven by band warping and a transverse magnetic field, for three-dimensional Weyl semimetals. First, we use the Chern number as a mathematical tool to derive the topological phase diagram. Next, we associate each of the topological sectors to a given angular momentum state of a rotating wave packet. Then we show how the position of the Weyl nodes can be manipulated by a transverse external magnetic field that ultimately quenches the wave packet rotation, first partially and then completely, thus resulting in a sequence of field-induced topological phase transitions. Finally, we calculate the current-induced magnetization and the anomalous Hall conductivity of a prototypical warped Weyl material. Both observables reflect the topological transitions associated with the wave packet rotation and can help to identify the elusive 3D quantum anomalous Hall effect in three-dimensional, warped Weyl materials.

cond-mat.mes-hall↗

arXiv2023

Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS$_{2}$ monolayers toward hydrogen evolution reaction

The catalytic sites of MoS$_{2}$ monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the position, size, and defective areas on the basal plane of Mo$S_{2}$ monolayers by most of defect-engineering routes. In this work, the fabrication of etched arrays on ultra-large supported and free-standing MoS$_{2}$ monolayers using focused ion beam (FIB) is reported for the first time. By tuning the Ga+ ion dose, it is possible to confine defects near the etched edges or spread them over ultra-large areas on the basal plane. The electrocatalytic activity of the arrays toward hydrogen evolution reaction (HER) was measured by fabricating microelectrodes using a new method that preserves the catalytic sites. We demonstrate that the overpotential can be decreased up to 290 mV by assessing electrochemical activity only at the basal plane. High-resolution transmission electron microscopy images obtained on FIB patterned freestanding MoS$_{2}$ monolayers reveal the presence of amorphous regions and X-ray photoelectron spectroscopy indicates sulfur excess in these regions. Density-functional theory calculations provide identification of catalytic defect sites. Our results demonstrate a new rational control of amorphous-crystalline surface boundaries and future insight for defect optimization in MoS$_{2}$ monolayers.

cond-mat.mtrl-sci↗

arXiv2023

Electronic and spin transport in Bismuthene with magnetic impurities

Topological insulators have remained as candidates for future electronic devices since their first experimental realization in the past decade. The existence of topologically protected edge states could be exploited to generate a robust platform and develop quantum computers. In this work we explore the role of magnetic impurities in the transport properties of topological insulators, in particular, we study the effect on the edge states conductivity. By means of realistic $\it{ab}$ $\it{initio}$ calculations we simulate the interaction between magnetic adatoms and topological insulators, furthermore, our main goal is to obtain the transport properties for large samples as it would be possible to localize edge states at large scales.

cond-mat.mes-hall↗

arXiv2023

Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To address this issue, machine learning (ML) models can be used as surrogates to find the ground-state charge density and reduce the computational overheads. We develop a grid-centred structural representation, based on Jacobi and Legendre polynomials combined with a linear regression, to accurately learn the converged DFT charge density. This integrates into a ML pipeline that can return any density-dependent observable, including energy and forces, at the quality of a converged DFT calculation, but at a fraction of the computational cost. Fast scanning of energy landscapes and producing starting densities for the DFT self-consistent cycle are among the applications of our scheme.

cond-mat.mtrl-sci↗

arXiv2023

Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides

Monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase have been recently classified as higher-order topological insulators (HOTI), protected by $C_3$ rotation symmetry. In addition, theoretical calculations show an orbital Hall plateau in the insulating gap of TMDs, characterized by an orbital Chern number. We explore the correlation between these two phenomena in TMD monolayers in two structural phases: the noncentrosymmetric 2H and the centrosymmetric 1T. Using density functional theory, we confirm the characteristics of 2H-TMDs and reveal that 1T-TMDs are identified by a $\mathbb{Z}_4$ topological invariant. As a result, when cut along appropriate directions, they host conducting edge-states, which cross their bulk energy-band gaps and can transport orbital angular momentum. Our linear response calculations thus indicate that the HOTI phase is accompanied by an orbital Hall effect. Using general symmetry arguments, we establish a connection between the two phenomena with potential implications for spin-orbitronics.

cond-mat.mes-hall↗

arXiv2023

Electronic transport properties of MoS$_2$ nanoribbons embedded on butadiene solvent

Transition metal dichalcogenides (TMDCs) are promising materials for applications in nanoelectronics and correlated fields, where their metallic edge states play a fundamental role in the electronic transport. In this work, we investigate the transport properties of MoS$_2$ zigzag nanoribbons under a butadiene (C$_4$H$_6$) atmosphere, as this compound has been used to obtain MoS$_2$ flakes by exfoliation. We use density functional theory combined with non-equilibrium Green's function techniques, in a methodology contemplating disorder and different coverages. Our results indicate a strong modulation of the TMDC electronic transport properties driven by butadiene molecules anchored at their edges, producing the suppression of currents due to a backscattering process. Our results indicate a high sensitivity of the TMDC edge states. Thus, the mechanisms used to reduce the dimensionality of MoS$_2$ considerably modify its transport properties.

cond-mat.mes-hall↗

arXiv2022

Nanoscale Structural and Electronic Properties of Cellulose/Graphene Interfaces

The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural, and electronic properties of the combined system, cellulose/functional element. In this work, we present a theoretical study of the nanocellulose/graphene interface (nCL/G) based on first-principles calculations. We find that the binding energies of both hydrophobic/G (nCL$^{\rm phob}$/G) and hydrophilic/G (nCL$^{\rm phil}$/G) interfaces are primarily dictated by the van der Waals interactions, and are comparable with that of their 2D interface counterparts. We verify that the energetic preference of nCL$^{\rm phob}$/G has been reinforced by the inclusion of an aqueous media via the implicit solvation model. Further structural characterization was carried out using a set of simulations of Carbon K-edge X-ray absorption spectra to identify and distinguish the key absorption features of the nCL$^{\rm phob}$/G and nCL$^{\rm phil}$/G interfaces. The electronic structure calculations reveal that the linear energy bands of graphene lie in the band gap of the nCL, sheet, while depletion/accumulation charge density regions are observed. We show that external agents, i.e. electric field and mechanical strain, allow for tunability of the Dirac cone and the charge density at the interface. The control/maintenance of the Dirac cone states in nCL/G is an important feature for the development of electronic devices based on cellulosic platforms.

cond-mat.mtrl-sci↗

arXiv2022

Vacancy localization effects on MX2 transition metal dichalcogenides: a systematic ab-initio study

Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify that chalcogen vacancies are always energetic favorable over the transition metal ones. However, for late transition metals Pd $4d$, and Pt $5d$ the metal vacancy are experimentally achievable, bringing up localized magnetic moments within the semiconducting matrix. By quantifying the localization of the chalcogen vacancy states we evidentiate that it rules the intra- and inter-vacancy interactions that establish both the number of vacancy states neatly lying within the semiconducting gap, as well as its electronic dispersion and SOC splitting. Combining different vacancies and phase variability 1T and 1H of the explored systems allow us to construct a guiding picture for the vacancy states localization.

cond-mat.mtrl-sci↗

arXiv2022

The role of functional thiolated molecules on the enhanced electronic transport of interconnected MoS$_2$ nanostructures

Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the beneficial effects of functionalization is still missing. Here, by first-principles calculations based on density functional theory, we investigate the effects on the electronic properties of interconnected MoS$_2$ model flakes systems upon functionalization with different thiol molecule linkers, namely thiophenol, 1,4-benzenedithiol, 1,2-ethanedithiol, and 1,3-propanedithiol. The bonding of benzene- and ethanedithiol bridging adjacent armchair MoS$_2$ nanoflakes leads to electronic states just above or at the Fermi level, thus forming a molecular channel for electronic transport between flakes. In addition, the molecular linker reduces the potential barrier for thermally activated hopping between neighboring flakes, improving the conductivity as verified in experiments. The comprehension of such mechanisms helps in future developments of solution-processed layered materials for use on 2D electronic devices.

cond-mat.mtrl-sci↗

arXiv2022

High throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds

The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow for materials design integrating an inverse design approach and a Bayesian inference optimization. We use the prediction of SS prototypes for spintronic applications as an illustrative example of the proposed workflow. The prediction process starts with the establishment of the design principles (the physical mechanism behind the target properties), that are used as filters for materials screening, and followed by density functional theory (DFT) calculations. Applying this process to the C2DB database, we identify and classify 358 2D materials according to SS type at the valence and/or conduction bands. The Bayesian optimization captures trends that are used for the rationalized design of 2D materials with the ideal conditions of band gap and SS for potential spintronics applications. Our workflow can be applied to any other material property.

cond-mat.mtrl-sci↗

arXiv2021

Amorphous Bi$_2$Se$_3$ structural, electronic, and topological nature by first-principles

Crystalline $\rm Bi_2Se_3$ is one of the most explored three-dimensional topological insulator, with a $0.3\;\rm eV$ energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large scale synthesis and applications. Using ab initio molecular dynamics simulations, we have studied realistic amorphous $\rm Bi_2Se_3$ phases generated by different processes of melting, quenching, and annealing. Extensive structural and electronic characterizations show that the melting process induces an energy gap decrease ruled by growth of the defective local environments. This behavior dictates a weak stability of the topological phase to disorder, characterized by the spin Bott index. Interestingly, we identify the occurrence of topologically trivial surface states in amorphous $\rm Bi_2Se_3$ that show a strong resemblance with standard helical topological states. Our results and methods advance the search of topological phases in three-dimensional amorphous solids.

cond-mat.mtrl-sci↗

arXiv2021

At the verge of topology: vacancy-driven quantum spin Hall in trivial insulators

Vacancies in materials structure -- lowering its atomic density -- take the system closer to the atomic limit, to which all systems are topologically trivial. Here we show a mechanism of mediated interaction between vacancies inducing a topologically non-trivial phase. Within an {\it ab initio} approach we explore topological transition dependence with the vacancy density in transition metal dichalcogenides. As a case of study, we focus on the PtSe$_2$, to which pristine form is a trivial semiconductor with an energy gap of $1.2$\,eV. The vacancies states lead to a large topological gap of $180$\,meV within the pristine system gap. We derive an effective model describing this topological phase in other transition metal dichalcogenide systems. The mechanism driving the topological phase allows the construction of backscattering protected metallic channels embedded in a semiconducting host.

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