arXiv subjects

Antti-Pekka Jauho

Publications and source records attributed to Antti-Pekka Jauho.

At least 19 recordsLinked to original sources

arXiv2026

Zandpack: A General Tool for Time-dependent Transport Simulation of Nanoelectronics

The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of the electrode level-width function, and provides an efficient approach which can simulate large, open systems at the level of time-dependent density functional theory. The approach, as given in this work, is implemented in the new open-source code Zandpack. The framework is applied to three systems perturbed by the same THz electromagnetic field pulse-form: 1) A Hubbard model for hydrogen on graphene is used to calculate spin-currents, mutual information, spin-transitions, and a pump-probe setup. 2) An armchair graphene nanoribbon (AGNR) probed by a metal tip showing electrons excited from the valence band of the AGNR into the tip via electron-electron interactions. 3) A gold break-junction is modeled with various gap distances, and displays behavior that is more different from the adiabatic case as the gap widens. In the examples 2 and 3, we develop and use a general linearization scheme for time-dependent open system calculations, which utilizes the DFTB+ or SIESTA codes.

cond-mat.mes-hall↗

arXiv2024

First Principles Study of Electronic Structure and Transport in Graphene Grain Boundaries

Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in bi-crystals using first principles density functional theory (DFT) and non-equilibrium Greens functions (NEGF). We generated 150 different grain boundaries using an automated workflow where their geometry is relaxed with DFT. We find that the GBs generally show a quasi-1D bandstructure along the GB. We group the GBs in four classes based on their conductive properties: transparent, opaque, insulating, and spin-polarizing and show how this is related to angular mismatch, quantum mechanical interference, and out-of-plane buckling. Especially, we find that spin-polarization in the GB correlates with out-of-plane buckling. We further investigate the characteristics of these classes in simulated scanning tunnelling spectroscopy and diffusive transport along the GB which demonstrate how current can be guided along the GB.

cond-mat.mes-hall↗

arXiv2023

Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses

Terahertz (THz) field pulses can now be applied in Scanning Tunnelling Microscopy (THz-STM) junction experiments to study time resolved dynamics. The relatively slow pulse compared to the typical electronic time-scale calls for approximations based on a time-scale separation. Here, we contrast three methods based on non-equilibrium Green's functions (NEGF): (i) the steady-state, adiabatic results, (ii) the lowest order dynamic expansion in the time-variation (DE), and (iii) the auxiliary mode (AM) propagation method without approximations in the time-variation. We consider a concrete THz-STM junction setup involving a hydrogen adsorbate on graphene where the localized spin polarization can be manipulated on/off by a local field from the tip electrode and/or a back-gate affecting the in-plane transport. We use steady-state NEGF combined with Density Functional Theory (DFT-NEGF) to obtain a Hubbard model for the study of the junction dynamics. Solving the Hubbard model in a mean-field approximation, we find that the near-adiabatic first order dynamical expansion provides a good description for STM voltage pulses up to the 1 V range.

cond-mat.mes-hall↗

arXiv2022

Nanoscale view of engineered massive Dirac quasiparticles in lithographic superstructures

Massive Dirac fermions are low-energy electronic excitations characterized by a hyperbolic band dispersion. They play a central role in several emerging physical phenomena such as topological phase transitions, anomalous Hall effects and superconductivity. This work demonstrates that massive Dirac fermions can be controllably induced by lithographically patterning superstructures of nanoscale holes in a graphene device. Their band dispersion is systematically visualized using angle-resolved photoemission spectroscopy with nanoscale spatial resolution. A linear scaling of effective mass with feature sizes is discovered, underlining the Dirac nature of the superstructures. In situ electrostatic doping dramatically enhances the effective hole mass and leads to the direct observation of an electronic band gap that results in a peak-to-peak band separation of (0.64 $\pm$ 0.03) eV, which is shown via first-principles calculations to be strongly renormalized by carrier-induced screening. The presented methodology outlines a new approach for band structure engineering guided by directly viewing structurally- and electrically-tunable massive Dirac quasiparticles in lithographic superstructures at the nanoscale.

cond-mat.mes-hall↗

arXiv2022

Anomalous Josephson current through a driven double quantum dot

Josephson junctions based on quantum dots offer a convenient tunability by means of local gates. Here we analyze a Josephson junction based on a serial double quantum dot in which the two dots are individually gated by phase-shifted microwave tones of equal frequency. We calculate the time-averaged current across the junction and determine how the phase shift between the drives modifies the current-phase relation of the junction. Breaking particle-hole symmetry on the dots is found to give rise to a finite average anomalous Josephson current with phase bias between the superconductors fixed to zero. This microwave gated weak link thus realizes a tunable "Floquet $φ_{0}$-junction" with maximum critical current achieved for driving frequencies slightly off-resonance with the energy cost of exciting a sub-gap state on each dot. We provide numerical results supported by an analytical analysis for infinite superconducting gap and weak inter-dot coupling. We identify an interaction driven $0-π$ transition of anomalous Josephson current as a function of driving phase difference. Finally, we show that this junction can be tuned so as to provide for complete rectification of the time-averaged Josephson current phase relation.

cond-mat.mes-hall↗

arXiv2021

Have Mysterious Topological Valley Currents Been Observed in Graphene Superlattices?

We provide a critical discussion concerning the claim of topological valley currents, driven by a global Berry curvature and valley Hall effect proposed in recent literature. After pointing out a major inconsistency of the theoretical scenario proposed to interpret giant nonlocal resistance, we discuss various possible alternative explanations and open directions of research to solve the mystery of nonlocal transport in graphene superlattices.

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arXiv2021

Quantum Surface-Response of Metals Revealed by Acoustic Graphene Plasmons

A quantitative understanding of the electromagnetic response of materials is essential for the precise engineering of maximal, versatile, and controllable light--matter interactions. Material surfaces, in particular, are prominent platforms for enhancing electromagnetic interactions and for tailoring chemical processes. However, at the deep nanoscale, the electromagnetic response of electron systems is significantly impacted by quantum surface-response at material interfaces, which is challenging to probe using standard optical techniques. Here, we show how ultra-confined acoustic graphene plasmons (AGPs) in graphene--dielectric--metal structures can be used to probe the quantum surface-response functions of nearby metals, here encoded through the so-called Feibelman $d$-parameters. Based on our theoretical formalism, we introduce a concrete proposal for experimentally inferring the low-frequency quantum response of metals from quantum shifts of the AGPs' dispersion, and demonstrate that the high field confinement of AGPs can resolve intrinsically quantum mechanical electronic length-scales with subnanometer resolution. Our findings reveal a promising scheme to probe the quantum response of metals, and further suggest the utilization of AGPs as plasmon rulers with ångström-scale accuracy.

cond-mat.mes-hall↗

arXiv2021

Valley Hall Effect and Non-Local Resistance in Locally Gapped Graphene

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 non-local resistance ($R_\mathrm{NL}$) fingerprints. By using a combination of quantum transport formalisms, giving access to bulk properties as well as multi-terminal device responses, the presence of a non-uniform local bandgap is shown to give rise to valley-dependent scattering and a finite Fermi surface contribution to the valley Hall conductivity, related to characteristics of $R_\mathrm{NL}$. These features are robust against disorder and provide a plausible interpretation of controversial experiments in graphene/hBN 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.

cond-mat.mes-hall↗

arXiv2020

Moiré effects in graphene--hBN heterostructures

Encapsulating graphene in hexagonal Boron Nitride has several advantages: the highest mobilities reported to date are achieved in this way, and precise nanostructuring of graphene becomes feasible through the protective hBN layers. Nevertheless, subtle effects may arise due to the differing lattice constants of graphene and hBN, and due to the twist angle between the graphene and hBN lattices. Here, we use a recently developed model which allows us to perform band structure and magnetotransport calculations of such structures, and show that with a proper account of the moiré physics an excellent agreement with experiments can be achieved, even for complicated structures such as disordered graphene, or antidot lattices on a monolayer hBN with a relative twist angle. Calculations of this kind are essential to a quantitative modeling of twistronic devices.

cond-mat.mes-hall↗

arXiv2020

Josephson effect in graphene bilayers with adjustable relative displacement

The Josephson current is investigated in a superconducting graphene bilayer where pristine graphene sheets can make in-plane or out-of-plane displacements with respect to each other. The superconductivity can be of an intrinsic nature, or due to a proximity effect. The results demonstrate that the supercurrent responds qualitatively differently to relative displacement if the superconductivity is due to either intralayer or interlayer spin-singlet electron-electron pairing, thus providing a tool to distinguish between the two mechanisms. Specifically, both the AA and AB stacking orders are studied with antiferromagnetic spin alignment. For the AA stacking order with intralayer and on-site pairing no current reversal is found. In contrast, the supercurrent may switch its direction as a function of the in-plane displacement and out-of-plane interlayer coupling for the cases of AA ordering with interlayer pairing and AB ordering with either intralayer or interlayer pairing. In addition to sign reversal, the Josephson signal displays many characteristic fingerprints which derive directly from the pairing mechanism. Thus, measurements of the Josephson current as a function of the graphene bilayer displacement open up the means achieve deeper insights into the superconducting pairing mechanism.

cond-mat.mes-hall↗

arXiv2020

Fermi velocity renormalization in graphene probed by terahertz time-domain spectroscopy

We demonstrate terahertz time-domain spectroscopy (THz-TDS) to be an accurate, rapid and scalable method to probe the interaction-induced Fermi velocity renormalization νF^* of charge carriers in graphene. This allows the quantitative extraction of all electrical parameters (DC conductivity σDC, carrier density n, and carrier mobility μ) of large-scale graphene films placed on arbitrary substrates via THz-TDS. Particularly relevant are substrates with low relative permittivity (< 5) such as polymeric films, where notable renormalization effects are observed even at relatively large carrier densities (> 10^12 cm-2, Fermi level > 0.1 eV). From an application point of view, the ability to rapidly and non-destructively quantify and map the electrical (σDC, n, μ) and electronic (νF^* ) properties of large-scale graphene on generic substrates is key to utilize this material in applications such as metrology, flexible electronics as well as to monitor graphene transfers using polymers as handling layers.

cond-mat.mes-hall↗

arXiv2020

Role of diffusive surface scattering in nonlocal plasmonics

The recent generalised nonlocal optical response (GNOR) theory for plasmonics is analysed, and its main input parameter, namely the complex hydrodynamic convection-diffusion constant, is quantified in terms of enhanced Landau damping due to diffusive surface scattering of electrons at the surface of the metal. GNOR has been successful in describing plasmon damping effects, in addition to the frequency shifts originating from induced-charge screening, through a phenomenological electron diffusion term implemented into the traditional hydrodynamic Drude model of nonlocal plasmonics. Nevertheless, its microscopic derivation and justification is still missing. Here we discuss how the inclusion of a diffusion-like term in standard hydrodynamics can serve as an efficient vehicle to describe Landau damping without resorting to computationally demanding quantum-mechanical calculations, and establish a direct link between this term and the Feibelman $d$ parameter for the centroid of charge. Our approach provides a recipe to connect the phenomenological fundamental GNOR parameter to a frequency-dependent microscopic surface-response function. We therefore tackle one of the principal limitations of the model, and further elucidate its range of validity and limitations, thus facilitating its proper application in the framework of nonclassical plasmonics.

cond-mat.mes-hall↗

arXiv2019

Signatures of adatom effects in the quasiparticle spectrum of Li-doped graphene

We study the spectral function and quasiparticle scattering in Li-decorated graphene (Li@graphene) with an atomistic $T$-matrix formalism and uncover adatom-induced spectral effects which shed light on experimentally observed angle-resolved photoemission spectroscopy (ARPES) features. From transport studies, alkali adatoms are known to introduce charged-impurity scattering limiting the carrier mobility. Here, we demonstrate that Li adatoms furthermore give rise to a low-energy impurity band centered at the $Γ$ point which originates from the hybridization between the atomic 2s state of the Li adatoms and graphene "surface" states. We show that the impurity band is strongly dependent on the concentration $c_\mathrm{Li}$ of Li adatoms, and aligns with the Li-induced Fermi level on the Dirac cone at $c_\mathrm{Li}\sim 8\,\%$ ($E_F\approx 1.1\,\mathrm{eV}$). Finally, we show that adatom-induced quasiparticle scattering increases dramatically at energies above $\sim 1\,\mathrm{eV}$ close to the van Hove singularity in the graphene density of states (DOS), giving rise to a large linewidth broadening on the Dirac cone with a concomitant downshift and a characteristic kink in the conduction band. Our findings are highly relevant for future studies of ARPES, transport, and superconductivity in adatom-doped graphene.

cond-mat.mtrl-sci↗

arXiv2019

Tunable valley Hall effect in gate-defined graphene superlattices

We theoretically investigate gate-defined graphene superlattices with broken inversion symmetry as a platform for realizing tunable valley dependent transport. Our analysis is motivated by recent experiments [C. Forsythe et al., Nat. Nanotechnol. 13, 566 (2018)] wherein gate-tunable superlattice potentials have been induced on graphene by nanostructuring a dielectric in the graphene/patterneddielectric/gate structure. We demonstrate how the electronic tight-binding structure of the superlattice system resembles a gapped Dirac model with associated valley dependent transport using an unfolding procedure. In this manner we obtain the valley Hall conductivities from the Berry curvature distribution in the superlattice Brillouin zone, and demonstrate the tunability of this conductivity by the superlattice potential. Finally, we calculate the valley Hall angle relating the transverse valley current and longitudinal charge current and demonstrate the robustness of the valley currents against irregularities in the patterned dielectric.

cond-mat.mes-hall↗

arXiv2019

Correlated Topological States in Graphene Nanoribbon Heterostructures

Finite graphene nanoribbon (GNR) heterostructures host intriguing topological in-gap states (Rizzo, D. J. et al.~\textit{Nature} \textbf{2018}, \textit{560}, 204]). These states may be localized either at the bulk edges, or at the ends of the structure. Here we show that correlation effects (not included in previous density functional simulations) play a key role in these systems: they result in increased magnetic moments at the ribbon edges accompanied by a significant energy renormalization of the topological end states -- even in the presence of a metallic substrate. Our computed results are in excellent agreement with the experiments. Furthermore, we discover a striking, novel mechanism that causes an energy splitting of the non-zero-energy topological end states for a weakly screened system. We predict that similar effects should be observable in other GNR heterostructures as well.

cond-mat.mes-hall↗

arXiv2019

Electron and hole transport in disordered monolayer MoS2: atomic vacancy-induced short-range and Coulomb disorder scattering

Atomic disorder is a common limiting factor for the low-temperature mobility in monolayer transition-metal dichalcogenides (TMDs; MX2). Here, we study the effect of often occurring atomic vacancies on carrier scattering and transport in p- and n-type monolayer MoS2. Due to charge trapping in vacancy-induced in-gap states, both neutral and charged vacancies resembling, respectively, short-range and combined short-range and long-range Coulomb scatterers, must be considered. Using the T-matrix formalism, we demonstrate a strong renormalization of the Born description of short-range scattering, manifested in a pronounced reduction and a characteristic energy dependence of the scattering rate. As a consequence, carrier scattering in TMDs with charged vacancies is dominated by the long-range Coulomb-disorder scattering, giving rise to a strong screening-induced temperature and density dependence of the low-temperature carrier mobility. For TMDs with neutral vacancies, the absence of intrinsic Coulomb disorder results in significantly higher mobilities as well as an unusual density dependence of the mobility which decreases with the carrier density. Our work illuminates the transport-limiting effects of atomic-vacancy scattering relevant for high-mobility TMD devices.

cond-mat.mes-hall↗

arXiv2019

Fluctuation-driven Coulomb drag in interacting quantum dot systems

Coulomb drag between nanoscale conductors is of both fundamental and practical interest. Here, we theoretically study drag in a double quantum-dot (QD) system consisting of a biased drive QD and an unbiased drag QD coupled via a direct interdot Coulomb interaction. We demonstrate that the Coulomb drag is driven by the charge fluctuations in the drive QD, and show how the properties of the associated quantum noise allow to distinguish it from, e.g., shot-noise driven drag in circuits of weakly interacting quantum conductors. In the strong-interaction regime exhibiting an orbital ("pseudospin") Kondo effect, the drag is governed by charge fluctuations induced by pseudospin-flip cotunneling processes. The quenching of pseudospin-flip processes by Kondo correlations are found to suppress the drag at low bias and introduce a zero-bias anomaly in the second-order differential transconductance. Finally, we show that the drag is maximized for values of the interdot interaction matching the lead couplings. Our findings are relevant for the understanding of drag in QD systems and provide experimentally testable predictions in different transport regimes.

cond-mat.mes-hall↗

arXiv2019

Quantum interference engineering of nanoporous graphene for carbon nanocircuitry

Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics, due to their atomically precise and versatile structure. An important breakthrough is the recent preparation of nanoporous graphene (NPG) as an ordered covalent array of graphene nanoribbons (GNRs). Within NPG, the GNRs may be thought of as 1D electronic nanochannels through which electrons preferentially move, highlighting NPG's potential for carbon nanocircuitry. However, the π-conjugated bonds bridging the GNRs give rise to electronic cross-talk between the individual 1D channels, leading to spatially dispersing electronic currents. Here, we propose a chemical design of the bridges resulting in destructive quantum interference, which blocks the cross-talk between GNRs in NPG, electronically isolating them. Our multiscale calculations reveal that injected currents can remain confined within a single, 0.7 nm wide, GNR channel for distances as long as 100 nm. The concepts developed in this work thus provide an important ingredient for the quantum design of future carbon nanocircuitry.

cond-mat.mes-hall↗