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Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We present an analytical investigation of the quasi-Coulomb impurity states in a narrow gapped armchair graphene nanoribbon (GNR) in the presence of a uniform external electric field directed parallel to the ribbon axis. The effect of the…
We use the technique of bosonization to understand a variety of recent experimental results on the conductivity of a quantum wire. The quantum wire is taken to be a finite-length Luttinger liquid connected on two sides to semi-infinite…
Graphene holds great potential for superconductivity due to its pure two-dimensional nature, the ability to tune its carrier density through electrostatic gating, and its unique, relativistic-like electronic properties. At present, we are…
The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
The possibility to make 10 nm scale, and low-disorder, suspended graphene devices would open up many possibilities to study and make use of strongly coupled quantum electronics, quantum mechanics, and optics. We present a versatile method,…
We examine the magnetic correlations in quantum spin models that were derived recently as effective low-energy theories for electronic correlation effects on the edge states of graphene nanoribbons. For this purpose, we employ quantum Monte…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
In the present work, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently…
Band gap control by an external field is useful in various optical, infrared and THz applications. However, widely tunable band gaps are still not practical due to variety of reasons. Using the orthogonal tight-binding method for…
We experimentally investigate the charge induction mechanism across gated, narrow, ballistic graphene devices with different degrees of edge disorder. By using magnetoconductance measurements as the probing technique, we demonstrate that…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
Graphene, renowned for its exceptional electronic and optical properties as a robust 2D material, traditionally lacks electronic correlation effects. Proximity coupling offers a promising method to endow quantum materials with novel…
We consider a small p-type island defined within n-type graphene nanoribbon induced by potential of a floating electrode. In the quantum Hall conditions the island supports persistent currents localized at the $n-p$ junction. When coupled…
We present an electron interferometer defined purely by electrostatic gating in encapsulated bilayer graphene. This minimizes possible sample degradation introduced by conventional etching methods when preparing quantum devices. The device…
An approach that has been given promising results concerning investigations on the physics of graphene is the so-called reduced quantum electrodynamics. In this work we consider the natural generalization of this formalism to curved spaces.…