arXiv subjects

Aires Ferreira

Publications and source records attributed to Aires Ferreira.

At least 19 recordsLinked to original sources

arXiv2026

Real-Space Spectral Approach to Orbital Magnetization

We present a real-space spectral method for computing the orbital magnetization of crystals. Starting from the commutator form of the orbital magnetization operator, we formulate an energy-resolved spectral function that is amenable to exact Chebyshev polynomial expansions and yields the total magnetization upon integration up to the Fermi level. This avoids the need for computing eigenstates and ground-state projects, providing an efficient numerical framework that is applicable to very large systems even in the presence of disorder and temperature. Our approach is benchmarked on the Haldane model, finding results that are in excellent agreement with the modern $k$-space formulation of orbital magnetization. Leveraging this technique, we extend our study to systems with uncorrelated disorder and point defects, and further show that the bulk Chern number can be directly obtained from the magnetization spectral density. These results open a promising route to investigate orbital responses and topological transitions in real-space models of quantum materials with realistic complexity.

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arXiv2026

Influence of Electrostatic Environment on the Proximity Spin-Orbit Coupling in Graphene on Transition-Metal Dichalcogenides

We investigate the proximity-induced spin-orbit coupling (SOC) in graphene on transition-metal dichalcogenide (TMD) heterostructures using a tight-binding approach. The tight-binding parameters of an effective 4-band model describing the low-energy physics of the graphene layer are extracted as a function of twist angle, material composition (MoS${}_2$, MoSe${}_2$, WS${}_2$, WSe${}_2$), band alignment, and charge-transfer dipole. We investigate the effect of a charge-transfer dipole induced on the chalcogen layer closest to graphene, which is typically neglected in tight-binding models but included in ab initio calculations through charge redistribution. In addition, we explore the influence of variations in the band alignment. We find that the spin-valley and Rashba spin-orbit coupling energies as well as the so-called Rashba phase, governing the orientation of momentum-space spin textures, show a strong dependence on the twist angle and electrostatic tuning. Our results suggest that variations in band alignment and charge redistribution contribute to the spread of spin-orbit parameters reported in the literature.

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arXiv2025

Spintronics in 2D graphene-based van der Waals heterostructures

Spintronics has become a broad and important research field that intersects with magnetism, nano-electronics, and materials science. Its overarching aim is to provide a fundamental understanding of spin-dependent phenomena in solid-state systems that can enable a new generation of spin-based logic devices. Over the past decade, graphene and related 2D van der Waals crystals have taken center stage in expanding the scope and potential of spintronic materials. Their distinctive electronic properties and atomically thin nature have opened new opportunities to probe and manipulate internal electronic degrees of freedom. Purely electrical control over conduction-electron spins can be attained in graphene-transition metal dichalcogenide heterostructures, due to proximity effects combined with graphene's high electronic mobility. Specifically, graphene experiences a proximity-induced spin-orbit coupling that enables efficient spin-charge interconversion processes; the two most well-known and at the forefront of current research are the spin Hall and inverse spin galvanic effects, wherein an electrical current yields a spin current and non-equilibrium spin polarization, respectively. This article provides an overview of the basic principles, theory, and experimental methods underpinning the nascent field of 2D material-based spintronics.

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arXiv2025

Extrinsic Orbital Hall Effect: Orbital Skew Scattering and Crossover Between Diffusive and Intrinsic Orbital Transport

Despite the recent success of identifying experimental signatures of the orbital Hall effect (OHE), the research on the microscopic mechanisms behind this unique phenomenon is still in its infancy. Here, using a gapped 2D Dirac material as a model system of the OHE, we develop a microscopic theory of orbital transport which captures extrinsic disorder effects non-perturbatively. We show that it predicts several hitherto unknown effects, including (i) a strong dependence of the orbital Hall conductivity with the strength and symmetry of the impurity scattering potential, and (ii) a smooth crossover from intrinsic to extrinsic OHE as a function of the Fermi energy and impurity density. In contrast to previous (perturbative) studies, the OHE is found to exhibit bona fide diffusive behavior in the dilute impurity limit, which we trace back to the dominance of skew scattering-type processes. More generally, we argue that the newly unveiled orbital skew scattering mechanism governs the diffusive OHEs of a large class of 2D materials even when the crystal structure is inversion-symmetric. Our work unveils the crucial nature of non-perturbative vertex corrections for a complete description of orbital transport and confirms common short-range impurities as key enablers of the OHE.

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arXiv2024

Reconciling Kubo and Keldysh Approaches to Fermi-Sea-Dependent Nonequilibrium Observables: Application to Spin Hall Current and Spin-Orbit Torque in Spintronics

Quantum transport studies of spin-dependent phenomena in solids commonly employ the Kubo or Keldysh formulas for the nonequilibrium density operator in the steady-state linear-response regime. Its trace with operators of interest, such as the spin density, spin current density, etc., gives expectation values of experimentally accessible observables. For local quantities, these formulas require summing over the manifolds of {\em both} Fermi-surface and Fermi-sea states. However, debates have been raging in the literature about the vastly different physics the two formulations can apparently produce, even when applied to the same system. Here, we revisit this problem using infinite-size graphene with proximity-induced spin-orbit and magnetic exchange effects as a testbed. By splitting this system into semi-infinite leads and central active region, in the spirit of Landauer formulation of quantum transport, we prove the {\em numerically exact equivalence} of the Kubo and Keldysh approaches via the computation of spin Hall current density and spin-orbit torque in both clean and disordered limits. The key to reconciling the two approaches are the numerical frameworks we develop for: ({\em i}) evaluation of Kubo(-Bastin) formula for a system attached to semi-infinite leads, which ensures continuous energy spectrum and evades the need for commonly used phenomenological broadening introducing ambiguity; and ({\em ii}) proper evaluation of Fermi-sea term in the Keldysh approach, which {\em must} include the voltage drop across the central active region even if it is disorder free.

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arXiv2024

Designer spin-orbit superlattices: symmetry-protected Dirac cones and spin Berry curvature in two-dimensional van der Waals metamaterials

The emergence of strong relativistic spin-orbit effects in low-dimensional systems provides a rich opportunity for exploring unconventional states of matter. Here, we present a route to realise tunable relativistic band structures based on the lateral patterning of proximity-induced spin-orbit coupling. The concept is illustrated on a patterned graphene-transition metal dichalcogenide heterostructure, where the spatially periodic spin-orbit coupling induces a rich mini-band structure featuring massless and massive Dirac bands carrying large spin Berry curvature. The envisaged systems support robust and gate-tunable spin Hall responses driven by the quantum geometry of mini-bands, which can be tailored through metasurface fabrication methods and twisting effects. These findings open pathways to two-dimensional quantum material design and low-power spintronic applications.

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arXiv2024

Spin Hall Effect: Symmetry Breaking, Twisting, and Giant Disorder Renormalization

Atomically-thin materials based on transition metal dichalcogenides and graphene offer a promising avenue for unlocking the mechanisms underlying the spin Hall effect (SHE) in heterointerfaces. Here, we develop a microscopic theory of the SHE for twisted van der Waals heterostructures that fully incorporates twisting and disorder effects, and illustrate the critical role of symmetry breaking in the generation of spin-Hall currents. We find that an accurate treatment of vertex corrections leads to a qualitatively and quantitatively different SHE than that obtained from popular approaches like the ``$i\,η$'' and ladder approximations. A pronounced oscillatory behavior of skew-scattering processes with twist angle, $θ$, is predicted, reflecting a non-trivial interplay of Rashba and valley-Zeeman effects and yields a vanishing SHE for $θ= 30^\circ$ and, for graphene-WSe$_2$, an optimal SHE for $θ\approx 17^\circ$. Our findings reveal disorder and broken symmetries as important knobs to optimize interfacial SHEs.

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arXiv2024

Ultra-Fast All-Electrical Universal Nano-Qubits

We propose how to create, control, and read-out real-space localized spin qubits in proximitized finite graphene nanoribbon (GNR) systems using purely electrical methods. Our proposed nano-qubits are formed of in-gap singlet-triplet states that emerge through the interplay of Coulomb and relativistic spin-dependent interactions in GNRs placed on a magnetic substrate. Application of an electric field perpendicular to the GNR heterostructure leads to a sudden change in the proximity couplings, i.e. a quantum quench, which enables us to deterministically rotate the nano-qubit to any arbitrary point on the Bloch sphere. We predict these spin qubits to undergo Rabi oscillations with optimal visibility and frequencies in excess of 10 GHz. Our findings open up a new avenue for the realization of graphene-based quantum computing with ultra-fast all-electrical methods.

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arXiv2024

Fast Fourier-Chebyshev approach to real-space simulations of the Kubo formula

The Kubo formula is a cornerstone in our understanding of near-equilibrium transport phenomena. While conceptually elegant, the application of Kubo's linear-response theory to interesting problems is hindered by the need for algorithms that are accurate and scalable to large lattice sizes beyond one spatial dimension. Here, we propose a general framework to numerically study large systems, which combines the spectral accuracy of Chebyshev expansions with the efficiency of divide-and-conquer methods. We use the hybrid algorithm to calculate the two-terminal conductance and the bulk conductivity tensor of 2D lattice models with over $10^7$ sites. By efficiently sampling the microscopic information contained in billions of Chebyshev moments, the algorithm is able to accurately resolve the linear-response properties of complex systems in the presence of quenched disorder. Our results lay the groundwork for future studies of transport phenomena in previously inaccessible regimes.

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arXiv2023

Real-space spectral simulation of quantum spin models: Application to generalized Kitaev models

The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a toolset of Chebyshev polynomial-based iterative methods that provides a unified framework to study the thermodynamical properties, critical behavior and dynamics of frustrated quantum spin models with controlled accuracy. Similar to previous applications of the Chebyshev spectral methods to condensed matter systems, the algorithmic complexity scales linearly with the Hilbert space dimension and the Chebyshev truncation order. Using this approach, we study two paradigmatic quantum spin models on the honeycomb lattice: the Kitaev-Heisenberg (K-H) and the Kitaev-Ising (K-I) models. We start by applying the Chebyshev toolset to compute nearest-neighbor spin correlations, specific heat and entropy of the K-H model on a 24-spin cluster. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum states. The transitions between a variety of magnetic phases, namely ferromagnetic, Néel, zigzag and stripy antiferromagnetic and quantum spin liquid phases are obtained accurately and efficiently. We also accurately obtain the temperature dependence of the spin correlations, over more than three decades in temperature, by means of a finite temperature Chebyshev polynomial method introduced here. Finally, we report novel dynamical signatures of the quantum phase transitions in the K-I model. Our findings suggest that the efficiency, versatility and low-temperature stability of the Chebyshev framework developed here could pave the way for previously unattainable studies of quantum spin models in two dimensions.

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arXiv2023

Electron-mediated entanglement of two distant macroscopic ferromagnets within a nonequilibrium spintronic device

Using the nascent concept of quantum spin-transfer torque [A. Zholud et al., Phys. Rev. Lett. {\bf 119}, 257201 (2017); M. D. Petrović {\em et al.}, Phys. Rev. X {\bf 11}, 021062 (2021)], we demonstrate that a current pulse can be harnessed to entangle quantum localized spins of two spatially separated ferromagnets (FMs) which are initially unentangled. The envisaged setup comprises a spin-polarizer (FM$_p$) and a spin-analyzer (FM$_a$) FM layers separated by normal metal (NM) spacer. The injection of a current pulse into the device leads to a time-dependent superposition of many-body states characterized by a high degree of entanglement between the spin degrees of freedom of the two distant FM layers. The non-equilibrium dynamics are due to the transfer of spin angular momentum from itinerant electrons to the localized spins via a quantum spin-torque mechanism that remains active even for {\em collinear but antiparallel} arrangements of the FM$_p$ and FM$_a$ magnetizations (a situation in which the conventional spin-torque is absent). We quantify the mixed-state entanglement generated between the FM layers by tracking the time-evolution of the full density matrix and analyzing the build-up of the mutual logarithmic negativity over time. The effect of decoherence and dissipation in the FM layers due to coupling to bosonic baths at finite temperature, the use of multi-electron current pulses and the dependence on the number of spins are also considered in an effort to ascertain the robustness of our predictions under realistic conditions. Finally, we propose a ``current-pump/X-ray-probe'' scheme, utilizing ultrafast X-ray spectroscopy, that can witness nonequilibrium and transient entanglement of the FM layers by extracting its time-dependent quantum Fisher information.

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arXiv2023

Weak Localisation Driven by Pseudospin-Spin Entanglement

At low temperatures, quantum corrections, originating from the interference of the many paths an electron may take between two points, tend to dominate the transport properties of two-dimensional conductors. These quantum corrections increase the resistivity in systems such as two-dimensional electron gases (2DEGs) without spin-orbit coupling (SOC), a phenomenon called weak localisation. Including symmetry-breaking SOC leads to a change from weak localisation (WL) to weak anti-localisation (WAL) of the electronic states, i.e. a WL-to-WAL transition. Here, we revisit the Cooperon, the propagator encoding quantum corrections, within the context of ultra-clean graphene-based van der Waals heterostructures with strong symmetry-breaking Bychkov-Rashba SOC to yield two completely counter-intuitive results. Firstly, we find that quantum corrections vary non-monotonically with the SOC strength, a clear indication of non-perturbative physics. Secondly, we observe the exact opposite of that seen in 2DEGs with strong SOC: a WAL-to-WL transition. This dramatic reversal is driven by mode entanglement of the pseudospin and spin degrees of freedom describing graphene's electronic states. We obtain these results by constructing a non-perturbative treatment of the Cooperon, and observe distinct features in the SOC dependence of the quantum corrections to the electrical conductivity that would otherwise be missed by standard perturbative approaches.

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arXiv2023

Efficient Chebyshev polynomial approach to quantum conductance calculations: Application to twisted bilayer graphene

In recent years, Chebyshev polynomial expansions of tight-binding Green's functions have been successfully applied to the study of a wide range of spectral and transport properties of materials. However, the application of the Chebyshev approach to the study of quantum transport properties of noninteracting mesoscopic systems with leads has been hampered by the lack of a suitable Chebyshev expansion of Landaeur's formula or one of its equivalent formulations in terms of Green's functions in Keldysh's perturbation theory. Here, we tackle this issue by means of a hybrid approach that combines the efficiency of Chebyshev expansions with the convenience of complex absorbing potentials to calculate the conductance of two-terminal devices in a computationally expedient and accurate fashion. The versatility of the approach is demonstrated for mesoscopic twisted bilayer graphene (TBG) devices with up to $2.3\times10^6$ atomic sites. Our results highlight the importance of moiré effects, interlayer scattering events and twist-angle disorder in determining the conductance curves in devices with a small twist angle near the TBG magic angle $θ_m \approx 1.1^\circ$.

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arXiv2022

Nodal vacancy bound states and resonances in three-dimensional Weyl semimetals

The electronic structure of a cubic $\mathcal{T}$-symmetric Weyl semimetal is analysed in the presence of atomic-sized vacancy defects. Isolated vacancies are shown to generate nodal bound states with $r^{\scriptscriptstyle -2}$ asymptotic tails, even when immersed in a weakly disordered environment. These states show up as a significantly enhanced nodal density of states which, as the concentration of defects is increased, reshapes into a nodal peak that is broadened by inter-vacancy hybridisation into a comb of satellite resonances at finite energies. Our results establish point defects as a crucial source of elastic scattering that leads to nontrivial modifications in the electronic structure of Weyl semimetals.

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arXiv2022

Anomalous Transport Signatures in Weyl Semimetals with Point Defects

We present the first theoretical study of transport properties of Weyl semimetals with point defects. Focusing on a class of time-reversal symmetric Weyl lattice models, we show that dilute lattice vacancies induce a finite density of quasi-localized states at and near the nodal energy, causing strong modifications to the low-energy spectrum. This generates novel transport effects, namely (i) an oscillatory behaviour of the dc-conductivity with the charge carrier density in the absence of magnetic fields, and (ii) a plateau-shaped dissipative optical response for photon frequencies below the inter-band threshold, $E_{F}\!\lesssim\!\hbarω\!\lesssim\!2E_{F}$.Our results provide a path to engineer unconventional quantum transport effects in Weyl semimetals by means of common point defects.

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arXiv2022

Twist Angle Controlled Collinear Edelstein Effect in van der Waals Heterostructures

The generation of spatially homogeneous spin polarization by application of electric current is a fundamental manifestation of symmetry-breaking spin--orbit coupling (SOC) in solid-state systems, which underpins a wide range of spintronic applications. Here, we show theoretically that twisted van der Waals heterostructures with proximity-induced SOC are candidates par excellence to realize exotic spin-charge transport phenomena due to their highly tunable momentum-space spin textures. Specifically, we predict that graphene/group-VI dichalcogenide bilayers support room temperature spin--current responses that can be manipulated via twist-angle control. For critical twist angles, the non-equilibrium spin density is pinned parallel to the applied current. This effect is robust against twist-angle disorder, with graphene/$\text{WSe}_{2}$ possessing a critical angle (purely collinear response) of $θ_{c} \simeq 14^{\circ}$. A simple electrical detection scheme to isolate the collinear Edelstein effect is proposed.

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arXiv2022

High-resolution real-space evaluation of the self-energy operator of disordered lattices: Gade singularity, spin-orbit effects and p-wave superconductivity

Disorder is a key factor influencing the behavior of condensed states of matter, however the true extent of its impact is generally difficult to determine due to the prominent roles played by quantum interference, entanglement between spin and orbital degrees of freedom and proximity to quantum critical points. Here we show that the one-particle disorder self-energy -- a direct probe of the renormalization of low-energy excitations due to defects and impurities distributed randomly in a crystal -- can be obtained by means of unbiased spectral expansions of lattice Green's functions in a computationally expedient manner. Our scheme provides a powerful framework to map out the frequency and wavevector dependence of electronic excitations in unprecedented large tight-binding systems, up to $10^9$ orbitals, with energy resolution only limited by the mean level spacing. We demonstrate the versatility of our approach in 3 distinct problems: (i) the Gade singularity in honeycomb layers with dilute topological defects; (ii) the rich landscape of impurity resonances in a spin-orbit-coupled ferromagnet; and (iii) the tailoring of emergent s-wave and p-wave superconducting phases in graphene via atomic defects. These examples reveal rich features in the disorder self-energy $Σ_{\textrm{dis}}(\mathbf{k},ω)$ that are absent from the self-consistent T-matrix approach and other common approximation schemes, which include regimes of nontrivial wavevector dependence and anomalous dependence upon the impurity concentration. Our study unravels puzzling, and so far largely inaccessible, manifestations of strong nonperturbative quantum interference effects in quantum materials and disordered phases of matter.

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arXiv2022

Nonperturbative approach to interfacial spin-orbit torques induced by Rashba effect

Current-induced spin-orbit torque (SOT) in normal metal/ferromagnet (NM/FM) bilayers bears great promise for technological applications, but the microscopic origin of purely interfacial SOTs in ultra-thin systems is not yet fully understood. Here, we show that a linear response theory with a nonperturbative treatment of spin-dependent interactions and impurity scattering potential predicts damping-like SOTs that are strictly absent in perturbative approaches. The technique is applied to a two-dimensional Rashba-coupled ferromagnet (the paradigmatic model of a NM/FM interface), where higher-order scattering processes encoding skew scattering from nonmagnetic impurities allow for current-induced spin polarization with nonzero components along all spatial directions. This is in stark contrast to previous results of perturbative methods (neglecting skew scattering), which predict a coplanar spin-polarization locked perpendicular to the charge current as a result of conventional Rashba-Edelstein effect. Furthermore, the angular dependence of ensuing SOTs and their dependence upon the scattering potential strength is analysed numerically. Simple analytic expressions for the spin-density--charge-current response function, and related SOT efficiencies, are obtained in the weak scattering limit. We find that the extrinsic damping-like torques driven by impurity scattering reaches efficiencies of up to 7% of the field-like (Rashba-Edelstein) torque. Our microscopic theory shows that bulk phenomena, such as the spin Hall effect, are not a necessity in the generation of the damping-like SOTs of the type observed in experiments on ultra-thin systems.

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