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The electronic implications of strain in graphene can be captured at low energies by means of pseudovector potentials which can give rise to pseudomagnetic fields. These strain-induced vector potentials arise from the local perturbation to the electronic hopping amplitudes in a tight-binding framework. Here we complete the standard description of the strain-induced vector potential, which accounts only for the hopping perturbation, with the explicit inclusion of the lattice deformations or, equivalently, the deformation of the Brillouin zone. These corrections are linear in strain and are different at each of the strained, inequivalent Dirac points, and hence are equally necessary to identify the precise magnitude of the vector potential. This effect can be relevant in scenarios of inhomogeneous strain profiles, where electronic motion depends on the amount of overlap among the local Fermi surfaces. In particular, it affects the pseudomagnetic field distribution induced by inhomogeneous strain configurations, and can lead to new opportunities in tailoring the optimal strain fields for certain desired functionalities. [ABSTRACT FROM AUTHOR]

Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with subnanometer periodicity. Focusing on this type of experimentally realized GAL, we perform density functional theory calculations on the pristine structure as well as GALs with edge carbon atoms substituted with boron or nitrogen. We show that p- and n-type doping levels emerge with activation energies that depend on the level of hydrogenation at the impurity. Furthermore, a tight-binding parametrization together with a Green's function method are used to describe more dilute doping. Finally, random configurations of impurities in moderately doped systems are considered to show that the doping properties are robust against disorder. [ABSTRACT FROM AUTHOR]

A geometry-independent effective model for the contact self-energies is proposed to calculate the quantum conductance of patterned graphene devices using Green's functions. A Corbino disk, being the simplest device where the contacts cannot be modeled as semi-infinite ribbons, is chosen to illustrate this approach. This system's symmetry allows an analytical solution against which numerical calculations on the lattice can be benchmarked. The effective model perfectly describes the conductance of Corbino disks at low-to-moderate energies, and is robust against the size of the annular device region, the number of atoms on the edge, external magnetic fields, or electronic disorder. The contact model considered here affords an expedient, flexible, and geometry-agnostic approach that easily allows the consideration of device dimensions encompassing several million atoms, and realistic radial dimensions of a few hundreds of nanometers [ABSTRACT FROM AUTHOR]

Due to their low surface mass density, two-dimensional materials with a strong piezoelectric response are interesting for nanoelectromechanical systems with high force sensitivity. Unlike graphene, the two sublattices in a monolayer of hexagonal boron nitride (hBN) are occupied by different elements, which breaks inversion symmetry and allows for piezoelectricity. This has been confirmed with density functional theory calculations of the piezoelectric constant of hBN. Here, we formulate an entirely analytical derivation of the electronic contribution to the piezoelectric response in this system based on the concepts of strain-induced pseudomagnetic vector potential and the modern theory of polarization that relates the polar moment to the Berry curvature. Our findings agree with the symmetry restrictions expected for the hBN lattice and reproduce well the magnitude of the piezoelectric effect previously obtained ab initio. [ABSTRACT FROM AUTHOR]

The dc photoelectrical currents can be generated purely as a nonlinear effect in uniform media lacking inversion symmetry without the need for a material junction or bias voltages to drive it, in what is termed photogalvanic effect. These currents are strongly dependent on the polarization state of the radiation, as well as on topological properties of the underlying Fermi surface such as its Berry curvature. In order to study the intrinsic photogalvanic response of gapped graphene, biased bilayer graphene (BBG), and hexagonal boron nitride (hBN), we compute the nonlinear current using a perturbative expansion of the density matrix. This allows a microscopic description of the quadratic response to an electromagnetic field in these materials, which we analyze as a function of temperature and electron density. We find that the intrinsic response is robust across these systems and allows for currents in the range of pA cm/W to nA cm/W. At the independent-particle level, the response of hBN-based structures is significant only in the ultraviolet due to their sizable band gap. However, when Coulomb interactions are accounted for by explicit solution of the Bethe-Salpeter equation, we find that the photoconductivity is strongly modified by transitions involving exciton levels in the gap region, whose spectral weight dominates in the overall frequency range. Biased bilayers and gapped monolayers of graphene have a strong photoconductivity in the visible and infrared window, allowing for photocurrent densities of several nA cm/W. We further show that the richer electronic dispersion of BBG at low energies and the ability to change its band gap on demand allows a higher tunability of the photocurrent, including not only its magnitude but also, and significantly, its polarity. [ABSTRACT FROM AUTHOR]

Analysis of the strain-induced pseudomagnetic fields generated in graphene nanobulges under three different substrate scenarios shows that, in addition to the shape, the graphene-substrate interaction can crucially determine the overall distribution and magnitude of strain and those fields, in and outside the bulge region. We utilize a combination of classical molecular dynamics, continuum mechanics, and tight-binding electronic structure calculations as an unbiased means of studying pressure-induced deformations and the resulting pseudomagnetic field distribution in graphene nanobubbles of various geometries. The geometry is defined by inflating graphene against a rigid aperture of a specified shape in the substrate. The interplay among substrate aperture geometry, lattice orientation, internal gas pressure, and substrate type is analyzed in view of the prospect of using strain-engineered graphene nanostructures capable of confining and/or guiding electrons at low energies. Except in highly anisotropic geometries, the magnitude of the pseudomagnetic field is generally significant only near the boundaries of the aperture and rapidly decays towards the center of the bubble because under gas pressure at the scales considered here there is considerable bending at the edges and the central region of the nanobubble displays nearly isotropic strain. When the deflection conditions lead to sharp bends at the edges of the bubble, curvature and the tilting of the pz orbitals cannot be ignored and contributes substantially to the total field. The strong and localized nature of the pseudomagnetic field at the boundaries and its polarity-changing profile can be exploited as a means of trapping electrons inside the bubble region or of guiding them in channellike geometries defined by nanoblister edges. However, we establish that slippage of graphene against the substrate is an important factor in determining the degree of concentration of pseudomagnetic fields in or around the bulge since it can lead to considerable softening of the strain gradients there. The nature of the substrate emerges thus as a decisive factor determining the effectiveness of nanoscale pseudomagnetic field tailoring in graphene. [ABSTRACT FROM AUTHOR]

We report significant changes of optical conductivity (σ1) in single-layer graphene induced by mild oxygen plasma exposure and explore the interplay between carrier doping, disorder, and many-body interactions from their signatures in the absorption spectrum. The first distinctive effect is the reduction of the excitonic binding energy that can be extracted from the renormalized saddle point resonance at 4.64 eV. Secondly, σ1 is nearly completely suppressed (σ1⪡σ0) below an exposure-dependent threshold in the near-infrared range. The clear steplike suppression follows the Pauli blocking behavior expected for doped monolayer graphene. The nearly zero residual conductivity below ω ~ 2EF can be interpreted as arising from the weakening of the electronic self-energy. Our data shows that mild oxygen exposure can be used to controllably dope graphene without introducing the strong physical and chemical changes that are common in other approaches to oxidized graphene, allowing a controllable manipulation of the optical properties of graphene. [ABSTRACT FROM AUTHOR]

The optical conductivity of graphene nanoribbons is analytical and exactly derived. It is shown that the absence of translational invariance along the transverse direction allows considerable intraband absorption in a narrow frequency window that varies with the ribbon width, and lies in the THz range domain for ribbons 10-100 nm wide. In this spectral region the absorption anisotropy can be as high as two orders of magnitude, which renders the medium strongly dichroic, and allows for a very high degree of polarization (up to ~85%) with just a single layer of graphene. Using a cavity for impedance enhancement, or a stack of few layer nanoribbons, these values can reach almost 100%. This opens a potential prospect of employing graphene ribbon structures as efficient polarizers in the far LR and THz frequencies. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Recent experiments suggest that excitonic degrees of freedom play an important role in precipitating the charge density wave (CDW) transition in 1T-TiSe2. Through systematic calculations of the electronic and phonon spectrum based on density functional perturbation theory, we show that the predicted critical doping of the CDW phase overshoots the experimental value by 1 order of magnitude. In contrast, an independent self-consistent many-body calculation of the excitonic order parameter and renormalized band structure is able to capture the experimental phase diagram in extremely good qualitative and quantitative agreement. This demonstrates that electron-electron interactions and the excitonic instability arising from direct electron-hole coupling are pivotal to accurately describe the nature of the CDW in this system. This has important implications to understand the emergence of superconductivity within the CDW phase of this and related systems. [ABSTRACT FROM AUTHOR]

Charge density wave (CDW) phases are symmetry-reduced states of matter in which a periodic modulation of the electronic charge frequently leads to drastic changes of the electronic spectrum, including the emergence of energy gaps. We analyze the CDW state in a 1T-TiSe2 monolayer within a density functional theory framework and show that, similarly to its bulk counterpart, the monolayer is unstable towards a commensurate 2×2 periodic lattice distortion (PLD) and CDW at low temperatures. Analysis of the electron and phonon spectrum establishes the PLD as the stable T=0 K configuration with a narrow band gap, whereas the undistorted and semimetallic state is stable only above a threshold temperature. The lattice distortions as well as the unfolded and reconstructed band structure in the CDW phase agree well with experimental results. We also address evidence in our results for the role of electron-electron interactions in the CDW instability of 1T-TiSe2 monolayers. [ABSTRACT FROM AUTHOR]

We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band structure, and with only the overall scale of the interactions as the sole adjustable parameter, we find that a self-consistent Hartree-Fock solution reproduces extremely well the experimental behavior of the charge density wave (CDW) order parameter in the full range 0

The quantum transport properties of a graphene kirigami similar to those studied in recent experiments are calculated in the regime of elastic, reversible deformations. Our results show that, at low electronic densities, the conductance profile of such structures replicates that of a system of coupled quantum dots, characterized by a sequence of minibands and stopgaps. The conductance and I-V curves have different characteristics in the distinct stages of deformation that characterize the elongation of these structures. Notably, the effective coupling between localized states is strongly reduced in the small elongation stage but revived at large elongations that allow the reestablishment of resonant tunneling across the kirigami. This provides an interesting example of interplay between geometry, strain, spatial confinement, and electronic transport. The alternating miniband and stopgap structure in the transmission leads to I-V characteristics with negative differential conductance in well defined energy/doping ranges. These effects should be stable in a realistic scenario that includes edge roughness and Coulomb interactions, as these are expected to further promote localization of states at low energies in narrow segments of graphene nanostructures. [ABSTRACT FROM AUTHOR]

We report an unconventional quantum spin Hall phase in the monolayer WTe_{2}, 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 (2e^{2}/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.

Recent experiments suggest that excitonic degrees of freedom play an important role in precipitating the charge density wave (CDW) transition in 1T-TiSe_{2}. Through systematic calculations of the electronic and phonon spectrum based on density functional perturbation theory, we show that the predicted critical doping of the CDW phase overshoots the experimental value by 1 order of magnitude. In contrast, an independent self-consistent many-body calculation of the excitonic order parameter and renormalized band structure is able to capture the experimental phase diagram in extremely good qualitative and quantitative agreement. This demonstrates that electron-electron interactions and the excitonic instability arising from direct electron-hole coupling are pivotal to accurately describe the nature of the CDW in this system. This has important implications to understand the emergence of superconductivity within the CDW phase of this and related systems.

We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band structure, and with only the overall scale of the interactions as the sole adjustable parameter, we find that a self-consistent Hartree-Fock solution reproduces extremely well the experimental behavior of the charge density wave (CDW) order parameter in the full range 0

As the thinnest atomic membrane, graphene presents an opportunity to combine geometry, elasticity, and electronics at the limits of their validity. We describe the transport and electronic structure in the neighborhood of conical singularities, the elementary excitations of the ubiquitous wrinkled and crumpled graphene. We use a combination of atomistic mechanical simulations, analytical geometry, and transport calculations in curved graphene, and exact diagonalization of the electronic spectrum to calculate the effects of geometry on electronic structure, transport, and mobility in suspended samples, and how the geometry-generated pseudomagnetic and pseudoelectric fields might disrupt Landau quantization.

We explore the influence of local strain on the electronic structure of graphene. We show that strain can be easily tailored to generate electron beam collimation, 1D channels, surface states, and confinement. These can be seen as basic elements for all-graphene electronics which, by suitable engineering of local strain profiles, could be integrated on a single graphene sheet. In addition this proposal has the advantage that patterning can be made on substrates rather than on graphene, thereby protecting the integrity of the latter.

We address the problem of an unscreened Coulomb charge in graphene and calculate the local density of states and displaced charge as a function of energy and distance from the impurity. This is done nonperturbatively in two different ways: (1) solving the problem exactly by studying numerically the tight-binding model on the lattice and (2) using the continuum description in terms of the 2D Dirac equation. We show that the Dirac equation, when properly regularized, provides a qualitative and quantitative low energy description of the problem. The lattice solution shows extra features that cannot be described by the Dirac equation: namely, bound state formation and strong renormalization of the van Hove singularities.

We consider the electronic structure near vacancies in the half-filled honeycomb lattice. It is shown that vacancies induce the formation of localized states. When particle-hole symmetry is broken, localized states become resonances close to the Fermi level. We also study the problem of a finite density of vacancies, obtaining the electronic density of states, and discussing the issue of electronic localization in these systems. Our results also have relevance for the problem of disorder in d-wave superconductors.

A microscopic theory for rare-earth ferromagnetic hexaborides, such as Eu1-xCaxB6, is proposed on the basis of the double-exchange Hamiltonian. In these systems, the reduced carrier concentrations place the Fermi level near the mobility edge, introduced in the spectral density by the disordered spin background. We show that the transport properties such as the Hall effect, magnetoresistance, frequency dependent conductivity, and dc resistivity can be quantitatively described within the model. We also make specific predictions for the behavior of the Curie temperature T(C) as a function of the plasma frequency omega(p).