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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., Comment: 9 pages, 3 figures, 115 references; Supplemental Material is available from https://wiki.physics.udel.edu/qttg/Publications

Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic propagation to Anderson localization, contingent on the system's effective coherence length. Between the extended and localized phases lies a diffusive crossover in which the charge conductivity is properly defined. The numerical observation of this regime has remained elusive because it requires fully coherent transport to be simulated in systems whose dimensions are sufficiently large to meaningfully split the mean-free path and localization length scales. To address this challenge, we employed a novel linear scaling time-resolved approach that enabled us to derive the dc-transport characteristics and observe the three expected 2D transport regimes - ballistic, diffusive, and localized., Comment: 25 pages, 9 figures

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., Comment: 9 pages, 3 figures

Controlling the magnetic ground states at the nanoscale is a long-standing basic research problem and an important issue in magnetic storage technologies. Here, we designed a nanostructured material that exhibits very unusual hysteresis loops due to a transition between vortex and double pole states. Arrays of 700 nm diamond-shape nanodots consisting of Py(30 nm)/Ru(tRu)/Py(30 nm) (Py, permalloy (Ni80Fe20)) trilayers were fabricated by interference lithography and e-beam evaporation. We show that varying the Ru interlayer spacer thickness (tRu) governs the interaction between the Py layers. We found this interaction mainly mediated by two mechanisms: magnetostatic interaction that favors antiparallel (antiferromagnetic, AFM) alignment of the Py layers and exchange interaction that oscillates between ferromagnetic (FM) and AFM couplings. For a certain range of Ru thicknesses, FM coupling dominates and forms magnetic vortices in the upper and lower Py layers. For Ru thicknesses at which AFM coupling dominates, the magnetic state in remanence is a double pole structure. Our results showed that the interlayer exchange coupling interaction remains finite even at 4 nm Ru thickness. The magnetic states in remanence, observed by Magnetic Force Microscopy (MFM), are in good agreement with corresponding hysteresis loops obtained by Magneto-Optic Kerr Effect (MOKE) and micromagnetic simulations., Comment: 16 pages, 4 figures, 1table

It has long been known that quantum particles moving in a periodic lattice and subject to a constant force field undergo an oscillatory motion that is referred to as Bloch Oscillations (BOs). However, it is also known that, under quite general conditions, a biased mesoscopic system connected to leads should settle in a steady-state regime characterized by a constant electric current (described by the Landauer formula). Since both effects are driven by a constant field, these two quantum transport phenomena appear to be at odds with each other. Here, we solve this apparent contradiction by theoretically demonstrating that BOs can actually be observed in biased two-terminal mesoscopic devices as a transient phenomenon, which relaxes for long times to a steady-state current that agrees with the Landauer formula. Furthermore, we also combine analytical and numerical time-evolution results for a one-dimensional tight-binding model of a biased two-terminal mesoscopic system, in order to characterize the decay times of the transient BOs and establish the conditions under which they can occur., Comment: 13 pages + 12 Figures. Submitted to Physical Reviews B (PRB)

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, $E_{F}\!\lesssim\!\hbar\omega\!\lesssim\!2E_{F}$.Our results provide a path to engineer unconventional quantum transport effects in Weyl semimetals by means of common point defects., Comment: 6 pages + 1 page of Supplementary Material; 4 + 2 Figures. Slight Changes Relative to V1

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., Comment: 11 pages, 10 figures. Title Change and Text Adaptation Relative to V3

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 $\Sigma_{\textrm{dis}}(\mathbf{k},\omega)$ 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., Comment: 19 pages, 9 figures. Accepted version in Journal of Physics: Materials - IOPscience (Open Access)

Dirac-Weyl semimetals are unique three-dimensional (3D) phases of matter with gapless electrons and novel electrodynamic properties believed to be robust against weak perturbations. Here, we unveil the crucial influence of the disorder statistics and impurity diversity in the stability of incompressible electrons in 3D semimetals. Focusing on the critical role played by rare impurity configurations, we show that the abundance of low-energy resonances in the presence of diluted random potential wells endows rare localized zero-energy modes with statistical significance, thus lifting the nodal density of states. The strong nonperturbative effect here reported converts the 3D Dirac-Weyl semimetal into a compressible metal even at the lowest impurity densities. Our analytical results are validated by high-resolution real-space simulations in record-large 3D lattices with up to 536 000 000 orbitals., Comment: 15 Pages (10 Figures) - Published Version

In this work, we present the analytical expression for the second order divergence in the third order DC response of a cold semiconductor, which can be probed by different electric field setups. Results from this expression were then compared, for the response of the gapped graphene monolayer, with numerical results from a velocity gauge calculation of the third order conductivity. The good agreement between the two validates our analytical expression., Comment: 8 pages, 4 figures

In this paper, we study the emergence of a Landauer transport regime from the quantum-mechanical dynamics of free electrons in a disordered tight-binding chain, which is coupled to finite leads with open boundaries. Both partitioned and partition-free initial conditions are analyzed and seen to give rise, for large enough leads, to the same spatially uniform quasi-steady-state current, which agrees with the Landauer value. The quasi-steady-state regime is preceded by a transient regime, which last for a time proportional to the length of the disordered sample, and followed by recursions, after a time that is proportional to the lead size. These theoretical predictions may be of interest to future experiments on transport of fermionic ultra-cold atoms across optical lattices. We also observe finite-size current oscillations, superimposed on the quasi-steady-state, whose behavior depends crucially on the conditions initially imposed on the system. Finally, we show how a time-resolved Kubo formula is able to reproduce this Landauer transport regime, as the leads grow bigger., Comment: 19 pages, 14 figures

Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer graphene (tBLG), a simple vdW structure where the interference between two misaligned graphene lattices leads to the formation of a moir\'e pattern, is a test bed to study the effects of the interaction and misalignment between layers, key players for determining the electronic properties of these stackings. In this chapter, we present in a pedagogical way the general theory used to describe lattice mismatched and misaligned vdW structures. We apply it to the study of tBLG in the limit of small rotations and see how the coupling between the two layers leads both to an angle dependent renormalization of graphene's Fermi velocity and appearance of low-energy van Hove singularities. The optical response of this system is then addressed by computing the optical conductivity and the dispersion relation of tBLG surface plasmon-polaritons.

In this work, we present numerical results for the second and third order conductivities of the plain graphene and gapped graphene monolayers associated with the second and third harmonic generation, the optical rectification and the optical Kerr effect. The frequencies considered here range from the microwave to the ultraviolet portion of the spectrum, the latter end of which had not yet been studied. These calculations are performed in the velocity gauge and directly address the components of the conductivity tensor. In the velocity gauge, the radiation field is represented by a power series in the vector potential, and we discuss a very efficient way of calculating its coefficients in the context of tight-binding models., Comment: 13 pages, 19 figures

We study the effects of strain on the properties and dynamics of Wannier excitons in monolayer (phosphorene) and few-layer black phosphorus (BP), a promising two-dimensional material for optoelectronic applications due to its high mobility, mechanical strength and strain-tuneable direct band gap. We compare the results to the case of molybdenum disulphide (MoS$_2$) monolayers. We find that the so-called funnel effect, i.e. the possibility of controlling exciton motion by means of inhomogeneous strains, is much stronger in few-layer BP than in MoS$_2$ monolayers and, crucially, is of opposite sign. Instead of excitons accumulating isotropically around regions of high tensile strain like in MoS$_2$, excitons in BP are pushed away from said regions. This \emph{inverse} funnel effect is moreover highly anisotropic, with much larger funnel distances along the armchair crystallographic direction, leading to a directional focusing of exciton flow. A strong inverse funnel effect could enable simpler designs of funnel solar cells, and offer new possibilities for the manipulation and harvesting of light., Comment: 11 pages, 7 figures and 3 tables. Final published version

Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented non-homogeneous deformations before rupture: one can literally bend them and fold them up almost like a piece of paper. Here, we study multi-layer black phosphorus sheets subjected to periodic stress to modulate their optoelectronic properties. We find a remarkable shift of the optical absorption band-edge of up to ~0.7 eV between the regions under tensile and compressive stress, greatly exceeding the strain tunability reported for transition metal dichalcogenides. This observation is supported by theoretical models which also predict that this periodic stress modulation can yield to quantum confinement of carriers at low temperatures. The possibility of generating large strain-induced variations in the local density of charge carriers opens the door for a variety of applications including photovoltaics, quantum optics and two-dimensional optoelectronic devices., Comment: 16 pages main text + 13 pages SI

The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent theoretical and experimental work shows the influence of strains in many properties of graphene not considered before, such as electronic transport, spin-orbit coupling, the formation of Moir\'e patterns, optics, ... There is also significant evidence of anharmonic effects, which can modify the structural properties of graphene. These phenomena are not restricted to graphene, and they are being intensively studied in other two dimensional materials, such as the metallic dichalcogenides. We review here recent developments related to the role of strains in the structural and electronic properties of graphene and other two dimensional compounds., Comment: 75 pages, 15 figures, review article

We analyze the role of a Rayleigh surface phonon mode in the electron-phonon interaction at the surface of a 3D topological insulator. A strong renormalization of the phonon dispersion, leading eventually to the disappearance of Rayleigh phonons, is ruled out in the ideal case of a continuum long-wavelength limit, which is only justified if the surface is clean and defect free. The absence of backscattering for Dirac electrons at the Fermi surface is partly responsible for the reduced influence of the electron-phonon interaction. A pole in the dielectric response function due to the Rayleigh phonon dispersion could drive the electron-electron interaction attractive at low frequencies. However, the average pairing interaction within the weak coupling approach is found to be too small to induce a surface superconducting instability., Comment: 8 pages, 4 figures

We study the surface resistivity of a three-dimensional topological insulator when the boundaries exhibit a non trivial curvature. We obtain an analytical solution for a spherical topological insulator, and we show that a non trivial quantum spin connection emerges from the three dimensional band structure. We analyze the effect of the spin connection on the scattering by a bump on a flat surface. Quantum effects induced by the geometry lead to resonances when the electron wavelength is comparable to the size of the bump., Comment: 11 pages, 4 figures, submitted