Staff directory Jose Hugo García Aguilar



  • Linear scaling quantum transport methodologies

    Fan Z., Garcia J.H., Cummings A.W., Barrios-Vargas J.E., Panhans M., Harju A., Ortmann F., Roche S. Physics Reports; 903: 1 - 69. 2021. 10.1016/j.physrep.2020.12.001. IF: 25.809

    In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The simulation of quantum transport in realistic models calls for the development of linear scaling, or order-N, numerical methods, which then become enabling tools for guiding experimental research and for supporting the interpretation of measurements. In this review, we describe and compare different order-N computational methods that have been developed during the past twenty years, and which have been used extensively to explore quantum transport phenomena in disordered media. We place particular focus on the zero-frequency electrical conductivities derived within the Kubo–Greenwood​ and Kubo–Streda formalisms, and illustrate the capabilities of these methods to tackle the quasi-ballistic, diffusive, and localization regimes of quantum transport in the noninteracting limit. The fundamental issue of computational cost versus accuracy of various proposed numerical schemes is addressed in depth. We then illustrate the usefulness of these methods with various examples of transport in disordered materials, such as polycrystalline and defected graphene models, 3D metals and Dirac semimetals, carbon nanotubes, and organic semiconductors. Finally, we extend the review to the study of spin dynamics and topological transport, for which efficient approaches for calculating charge, spin, and valley Hall conductivities are described. © 2020 The Author(s)

  • Valley Hall effect and nonlocal resistance in locally gapped graphene

    Aktor T., Garcia J.H., Roche S., Jauho A.-P., Power S.R. Physical Review B; 103 (11, 115406) 2021. 10.1103/PhysRevB.103.115406. IF: 3.575

    We report on the emergence of bulk, valley-polarized currents in graphene-based devices, driven by spatially varying regions of broken sublattice symmetry, and revealed by nonlocal resistance (RNL) fingerprints. By using a combination of quantum transport formalisms, giving access to bulk properties as well as multiterminal device responses, the presence of a nonuniform local band gap is shown to give rise to valley-dependent scattering and a finite Fermi-surface contribution to the valley Hall conductivity, related to characteristics of RNL. These features are robust against disorder and provide a plausible interpretation of controversial experiments in graphene/hexagonal boron nitride superlattices. Our findings suggest both an alternative mechanism for the generation of valley Hall effect in graphene and a route towards valley-dependent electron optics, by materials and device engineering. © 2021 American Physical Society.


  • Canted Persistent Spin Texture and Quantum Spin Hall Effect in WTe2

    Garcia J.H., Vila M., Hsu C.-H., Waintal X., Pereira V.M., Roche S. Physical Review Letters; 125 (25, 256603) 2020. 10.1103/PhysRevLett.125.256603. IF: 8.385

    We report an unconventional quantum spin Hall phase in the monolayer WTe2, which exhibits hitherto unknown features in other topological materials. The low symmetry of the structure induces a canted spin texture in the yz plane, which dictates the spin polarization of topologically protected boundary states. Additionally, the spin Hall conductivity gets quantized (2e2/h) with a spin quantization axis parallel to the canting direction. These findings are based on large-scale quantum simulations of the spin Hall conductivity tensor and nonlocal resistances in multiprobe geometries using a realistic tight-binding model elaborated from first-principle methods. The observation of this canted quantum spin Hall effect, related to the formation of topological edge states with nontrivial spin polarization, demands for specific experimental design and suggests interesting alternatives for manipulating spin information in topological materials. © 2020 American Physical Society.

  • Magnetism, spin dynamics, and quantum transport in two-dimensional systems

    Savero Torres W., Sierra J.F., Benítez L.A., Bonell F., García J.H., Roche S., Valenzuela S.O. MRS Bulletin; 45 (5): 357 - 365. 2020. 10.1557/mrs.2020.121. IF: 5.061

    Two-dimensional (2D) quantum materials offer a unique platform to explore mesoscopic phenomena driven by interfacial and topological effects. Their tunable electric properties and bidimensional nature enable their integration into sophisticated heterostructures with engineered properties, resulting in the emergence of new exotic phenomena not accessible in other platforms. This has fostered many studies on 2D ferromagnetism, proximity-induced effects, and quantum transport, demonstrating their relevance for fundamental research and future device applications. Here, we review ongoing progress in this lively research field with special emphasis on spin-related phenomena. © Materials Research Society 2020.

  • Nonlocal Spin Dynamics in the Crossover from Diffusive to Ballistic Transport

    Vila M., Garcia J.H., Cummings A.W., Power S.R., Groth C.W., Waintal X., Roche S. Physical Review Letters; 124 (19, 196602) 2020. 10.1103/PhysRevLett.124.196602. IF: 8.385

    Improved fabrication techniques have enabled the possibility of ballistic transport and unprecedented spin manipulation in ultraclean graphene devices. Spin transport in graphene is typically probed in a nonlocal spin valve and is analyzed using spin diffusion theory, but this theory is not necessarily applicable when charge transport becomes ballistic or when the spin diffusion length is exceptionally long. Here, we study these regimes by performing quantum simulations of graphene nonlocal spin valves. We find that conventional spin diffusion theory fails to capture the crossover to the ballistic regime as well as the limit of long spin diffusion length. We show that the latter can be described by an extension of the current theoretical framework. Finally, by covering the whole range of spin dynamics, our study opens a new perspective to predict and scrutinize spin transport in graphene and other two-dimensional material-based ultraclean devices. © 2020 American Physical Society.

  • Tunable room-temperature spin galvanic and spin Hall effects in van der Waals heterostructures

    Benítez L.A., Savero Torres W., Sierra J.F., Timmermans M., Garcia J.H., Roche S., Costache M.V., Valenzuela S.O. Nature Materials; 19 (2): 170 - 175. 2020. 10.1038/s41563-019-0575-1. IF: 38.663

    Spin–orbit coupling stands as a powerful tool to interconvert charge and spin currents and to manipulate the magnetization of magnetic materials through spin-torque phenomena. However, despite the diversity of existing bulk materials and the recent advent of interfacial and low-dimensional effects, control of this interconversion at room temperature remains elusive. Here, we demonstrate strongly enhanced room-temperature spin-to-charge interconversion in graphene driven by the proximity of WS2. By performing spin precession experiments in appropriately designed Hall bars, we separate the contributions of the spin Hall and the spin galvanic effects. Remarkably, their corresponding conversion efficiencies can be tailored by electrostatic gating in magnitude and sign, peaking near the charge neutrality point with an equivalent magnitude that is comparable to the largest efficiencies reported to date. Such electric-field tunability provides a building block for spin generation free from magnetic materials and for ultra-compact magnetic memory technologies. © 2020, The Author(s), under exclusive licence to Springer Nature Limited.


  • Room-Temperature Spin Hall Effect in Graphene/MoS 2 van der Waals Heterostructures

    Safeer C.K., Ingla-Aynés J., Herling F., Garcia J.H., Vila M., Ontoso N., Calvo M.R., Roche S., Hueso L.E., Casanova F. Nano Letters; 2019. 10.1021/acs.nanolett.8b04368. IF: 12.279

    Graphene is an excellent material for long-distance spin transport but allows little spin manipulation. Transition-metal dichalcogenides imprint their strong spin-orbit coupling into graphene via the proximity effect, and it has been predicted that efficient spin-to-charge conversion due to spin Hall and Rashba-Edelstein effects could be achieved. Here, by combining Hall probes with ferromagnetic electrodes, we unambiguously demonstrate experimentally the spin Hall effect in graphene induced by MoS 2 proximity and for varying temperatures up to room temperature. The fact that spin transport and the spin Hall effect occur in different parts of the same material gives rise to a hitherto unreported efficiency for the spin-to-charge voltage output. Additionally, for a single graphene/MoS 2 heterostructure-based device, we evidence a superimposed spin-to-charge current conversion that can be indistinguishably associated with either the proximity-induced Rashba-Edelstein effect in graphene or the spin Hall effect in MoS 2 . By a comparison of our results to theoretical calculations, the latter scenario is found to be the most plausible one. Our findings pave the way toward the combination of spin information transport and spin-to-charge conversion in two-dimensional materials, opening exciting opportunities in a variety of future spintronic applications. © 2019 American Chemical Society.


  • Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials

    Rocha C.G., Rocha A.R., Venezuela P., Garcia J.H., Ferreira M.S. Scientific Reports; 8 (1, 9348) 2018. 10.1038/s41598-018-27632-6. IF: 4.122

    Modern electronic structure calculations are predominantly implemented within the super cell representation in which unit cells are periodically arranged in space. Even in the case of non-crystalline materials, defect-embedded unit cells are commonly used to describe doped structures. However, this type of computation becomes prohibitively demanding when convergence rates are sufficiently slow and may require calculations with very large unit cells. Here we show that a hitherto unexplored feature displayed by several 2D materials may be used to achieve convergence in formation- A nd adsorption-energy calculations with relatively small unit-cell sizes. The generality of our method is illustrated with Density Functional Theory calculations for different 2D hosts doped with different impurities, all of which providing accuracy levels that would otherwise require enormously large unit cells. This approach provides an efficient route to calculating the physical properties of 2D systems in general but is particularly suitable for Dirac-point materials doped with impurities that break their sublattice symmetry. © 2018 The Author(s).

  • Large spin relaxation anisotropy and valley-Zeeman spin-orbit coupling in WSe2 /graphene/ h -BN heterostructures

    Zihlmann S., Cummings A.W., Garcia J.H., Kedves M., Watanabe K., Taniguchi T., Schönenberger C., Makk P. Physical Review B; 97 (7, 075434) 2018. 10.1103/PhysRevB.97.075434. IF: 3.813

    Large spin-orbital proximity effects have been predicted in graphene interfaced with a transition-metal dichalcogenide layer. Whereas clear evidence for an enhanced spin-orbit coupling has been found at large carrier densities, the type of spin-orbit coupling and its relaxation mechanism remained unknown. We show an increased spin-orbit coupling close to the charge neutrality point in graphene, where topological states are expected to appear. Single-layer graphene encapsulated between the transition-metal dichalcogenide WSe2 and h-BN is found to exhibit exceptional quality with mobilities as high as 1×105 cm2 V-1 s-1. At the same time clear weak antilocalization indicates strong spin-orbit coupling, and a large spin relaxation anisotropy due to the presence of a dominating symmetric spin-orbit coupling is found. Doping-dependent measurements show that the spin relaxation of the in-plane spins is largely dominated by a valley-Zeeman spin-orbit coupling and that the intrinsic spin-orbit coupling plays a minor role in spin relaxation. The strong spin-valley coupling opens new possibilities in exploring spin and valley degree of freedom in graphene with the realization of new concepts in spin manipulation. © 2018 American Physical Society.

  • Quantum Hall effect in graphene with interface-induced spin-orbit coupling

    Cysne T.P., Garcia J.H., Rocha A.R., Rappoport T.G. Physical Review B; 97 (8, 085413) 2018. 10.1103/PhysRevB.97.085413. IF: 3.813

    We consider an effective model for graphene with interface-induced spin-orbit coupling and calculate the quantum Hall effect in the low-energy limit. We perform a systematic analysis of the contribution of the different terms of the effective Hamiltonian to the quantum Hall effect (QHE). By analyzing the spin splitting of the quantum Hall states as a function of magnetic field and gate voltage, we obtain different scaling laws that can be used to characterize the spin-orbit coupling in experiments. Furthermore, we employ a real-space quantum transport approach to calculate the quantum Hall conductivity and investigate the robustness of the QHE to disorder introduced by hydrogen impurities. For that purpose, we combine first-principles calculations and a genetic algorithm strategy to obtain a graphene-only Hamiltonian that models the impurity. © 2018 American Physical Society.

  • Shubnikov-de Haas oscillations in the anomalous Hall conductivity of Chern insulators

    Canonico L.M., García J.H., Rappoport T.G., Ferreira A., Muniz R.B. Physical Review B; 98 (8, 085409) 2018. 10.1103/PhysRevB.98.085409. IF: 3.813

    The Haldane model on a honeycomb lattice is a paradigmatic example of a system featuring quantized Hall conductivity in the absence of an external magnetic field, that is, a quantum anomalous Hall effect. Recent theoretical work predicted that the anomalous Hall conductivity of massive Dirac fermions can display Shubnikov-de Haas (SdH) oscillations, which could be observed in topological insulators and honeycomb layers with strong spin-orbit coupling. Here, we investigate the electronic transport properties of Chern insulators subject to high magnetic fields by means of accurate spectral expansions of lattice Green's functions. We find that the anomalous component of the Hall conductivity displays visible SdH oscillations at low temperature. The effect is shown to result from the modulation of the next-nearest-neighbor flux accumulation due to the Haldane term, which removes the electron-hole symmetry from the Landau spectrum. To support our numerical findings, we derive a long-wavelength description beyond the linear ("Dirac cone") approximation. Finally, we discuss the dependence of the energy spectra shift for reversed magnetic fields with the topological gap and the lattice bandwidth. © 2018 American Physical Society.

  • Spin transport in graphene/transition metal dichalcogenide heterostructures

    Garcia J.H., Vila M., Cummings A.W., Roche S. Chemical Society Reviews; 47 (9): 3359 - 3379. 2018. 10.1039/c7cs00864c. IF: 40.182

    Since its discovery, graphene has been a promising material for spintronics: its low spin-orbit coupling, negligible hyperfine interaction, and high electron mobility are obvious advantages for transporting spin information over long distances. However, such outstanding transport properties also limit the capability to engineer active spintronics, where strong spin-orbit coupling is crucial for creating and manipulating spin currents. To this end, transition metal dichalcogenides, which have larger spin-orbit coupling and good interface matching, appear to be highly complementary materials for enhancing the spin-dependent features of graphene while maintaining its superior charge transport properties. In this review, we present the theoretical framework and the experiments performed to detect and characterize the spin-orbit coupling and spin currents in graphene/transition metal dichalcogenide heterostructures. Specifically, we will concentrate on recent measurements of Hanle precession, weak antilocalization and the spin Hall effect, and provide a comprehensive theoretical description of the interconnection between these phenomena. © 2018 The Royal Society of Chemistry.



    De Abreu J., García P., García J. Advances in Complex Systems; 20 (4-5, 1750006) 2017. 10.1142/S0219525917500060.

    In this work, we introduce a deterministic scheme of synchronization of nonlinear cellular automata with chaotic behavior, connected through a master-slave coupling. By using a definition of Boolean derivative, we utilize the linear approximation of the cellular automata rules to design a deterministic and simple coupling function that ensures synchronization. Our results show that it is possible to synchronize nonlinear chaotic cellular automata using a deterministic coupling function that does not introduce into the slave all the information about the state of the master. © 2017 World Scientific Publishing Company.

  • Giant Spin Lifetime Anisotropy in Graphene Induced by Proximity Effects

    Cummings A.W., Garcia J.H., Fabian J., Roche S. Physical Review Letters; 119 (20, 206601) 2017. 10.1103/PhysRevLett.119.206601. IF: 8.462

    We report on fundamental aspects of spin dynamics in heterostructures of graphene and transition metal dichalcogenides (TMDCs). By using realistic models derived from first principles we compute the spin lifetime anisotropy, defined as the ratio of lifetimes for spins pointing out of the graphene plane to those pointing in the plane. We find that the anisotropy can reach values of tens to hundreds, which is unprecedented for typical 2D systems with spin-orbit coupling and indicates a qualitatively new regime of spin relaxation. This behavior is mediated by spin-valley locking, which is strongly imprinted onto graphene by TMDCs. Our results indicate that this giant spin lifetime anisotropy can serve as an experimental signature of materials with strong spin-valley locking, including graphene-TMDC heterostructures and TMDCs themselves. Additionally, materials with giant spin lifetime anisotropy can provide an exciting platform for manipulating the valley and spin degrees of freedom, and for designing novel spintronic devices. © 2017 American Physical Society.

  • Spin hall effect and weak antilocalization in graphene/transition metal dichalcogenide heterostructures

    Garcia J.H., Cummings A.W., Roche S. Nano Letters; 17 (8): 5078 - 5083. 2017. 10.1021/acs.nanolett.7b02364. IF: 12.712

    We report on a theoretical study of the spin Hall Effect (SHE) and weak antilocalization (WAL) in graphene/transition metal dichalcogenide (TMDC) heterostructures, computed through efficient real-space quantum transport methods, and using realistic tight-binding models parametrized from ab initio calculations. The graphene/WS2 system is found to maximize spin proximity effects compared to graphene on MoS2, WSe2, or MoSe2 with a crucial role played by disorder, given the disappearance of SHE signals in the presence of strong intervalley scattering. Notably, we found that stronger WAL effects are concomitant with weaker charge-to-spin conversion efficiency. For further experimental studies of graphene/TMDC heterostructures, our findings provide guidelines for reaching the upper limit of spin current formation and for fully harvesting the potential of two-dimensional materials for spintronic applications. © 2017 American Chemical Society.

  • Valley-polarized quantum transport generated by gauge fields in graphene

    Settnes M., Garcia J.H., Roche S. 2D Materials; 4 (3, 031006) 2017. 10.1088/2053-1583/aa7cbd. IF: 6.937

    We report on the possibility to simultaneously generate in graphene a bulk valley-polarized dissipative transport and a quantum valley Hall effect by combining strain-induced gauge fields and real magnetic fields. Such unique phenomenon results from a ‘resonance/anti-resonance’ effect driven by the superposition/cancellation of superimposed gauge fields which differently affect time reversal symmetry. The onset of a valley-polarized Hall current concomitant to a dissipative valley-polarized current flow in the opposite valley is revealed by a e2 /h Hall conductivity plateau. We employ efficient linear scaling Kubo transport methods combined with a valley projection scheme to access valley-dependent conductivities and show that the results are robust against disorder.


  • Charge, spin and valley Hall effects in disordered grapheme

    Cresti A., Nikolíc B.K., Garćia J.H., Roche S. Rivista del Nuovo Cimento; 39 (12): 587 - 667. 2016. 10.1393/ncr/i2016-10130-6. IF: 1.250

    The discovery of the integer quantum Hall effect in the early eighties of the last century, with highly precise quantization values for the Hall conductance in multiples of e2/h, has been the first fascinating manifestation of the topological state of matter driven by magnetic field and disorder, and related to the formation of non-dissipative current flow. Throughout the 2000's, several new phenomena such as the spin Hall effect and the quantum spin Hall effect were confirmed experimentally for systems with strong spin-orbit coupling effects and in the absence of external magnetic field. More recently, the Zeeman spin Hall effect and the formation of valley Hall topological currents have been introduced for graphene-based systems, under time-reversal or inversion symmetry-breaking conditions, respectively. This review presents a comprehensive coverage of all these Hall effects in disordered graphene from the perspective of numerical simulations of quantum transport in two-dimensional bulk systems (by means of the Kubo formalism) and multiterminal nanostructures (by means of the Landauer-Buttiker scattering and non-equilibrium Green's function approaches). In contrast to usual two-dimensional electron gases in semiconductor heterostructures, the presence of defects in graphene generates more complex electronic features such as electron-hole asymmetry, defect-induced resonances in the electron density of states or percolation effect between localized impurity states, which, together with extra degrees of freedom (sublattice pseudospin and valley isospin), bring a higher degree of complexity and enlarge the transport phase diagram.