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Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
We report on the fabrication and characterization of all-carbon hybrid quantum devices based on graphene and single-walled carbon nanotubes. We discuss both, carbon nanotube quantum dot devices with graphene charge detectors and nanotube…
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…
We introduce a novel quantum algorithm for determining graph connectedness using a constant number of measurements. The algorithm can be extended to find connected components with a linear number of measurements. It relies on non-unitary…
In this paper, we develop a theory of edge effects in graphene for its applications to nanoantennas in the terahertz, infrared, and visible frequency ranges. Its characteristic feature is selfconsistence reached due the formulation in terms…
Finite-length armchair graphene nanoribbons can behave as one dimensional topological materials, that may show edge states in their zigzag-terminated edges, depending on their width and termination. We show here a full solution of…
A far-reaching goal of graphene research is exploiting the unique properties of carriers to realize extreme nonclassical electronic transport. Of particular interest is harnessing wavelike carriers to guide and direct them on submicron…
This work presents a Boundary Element Method (BEM) formulation for contactless electromagnetic field assessments. The new scheme is based on a regularized BEM approach that requires the use of electric measurements only. The regularization…
Employing first-principles calculations, we investigate efficiency of spin injection from a ferromagnetic (FM) electrode (Ni) into graphene and possible enhancement by using a barrier between the electrode and graphene. Three types of…
The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been…
We introduce a different perspective describing electron-phonon interactions in graphene based on curved space hydrodynamics. Interactions of phonons with charge carriers increase the electrical resistivity of the material. Our approach…
We present atomistic calculations of quantum coherent electron transport through fulleropyrrolidine terminated molecules bridging a graphene nanogap. We predict that three difficult problems in molecular electronics with single molecules…
The electronic quality of two-dimensional systems is crucial when exploring quantum transport phenomena. In semiconductor heterostructures, decades of optimization have yielded record-quality two-dimensional gases with transport and quantum…
We investigate the electronic and transport properties of gated bilayer graphene with one corrugated layer, which results in a stacking AB/BA boundary. When a gate voltage is applied to one layer, topologically protected gap states appear…
Application of a perpendicular electric field induces a band gap in bilayer graphene, and it also creates a "Mexican hat" structure in the dispersion relation. This structure has unusual implications for the hydrogen-like bound state of an…
Magnetic barriers in graphene are not easily tunable. However, introducing both electric and magnetic fields, provides tunable and far more controllable electronic states in graphene. Here we study such systems. A one-dimensional channel…
In this work the Casimir{Polder interaction energy between a rubidium atom and a disordered graphene sheet is investigated beyond the Dirac cone approximation by means of accurate real-space calculations. As a model of defected graphene, we…
We investigate from first principles the electronic and optical properties of edge-modulated armchair graphene nanoribbons, including both quasi-particle corrections and excitonic effects. Exploiting the oscillating behavior of the ribbon…
A proposal to use trapped ions to simulate spin-one XXZ antiferromagnetic (AFM) chains as an experimental tool to explore the Haldane phase is presented. We explain how to reach the Haldane phase adiabatically, demonstrate the robustness of…
We investigate an effective model of proximity modified graphene (or symmetrylike materials) with broken time-reversal symmetry. We predict the appearance of quantum anomalous Hall phases by computing bulk band gap and Chern numbers for…