Related papers: Nuclear quantum effects in graphene bilayers
A distant-neighbor quantum-mechanical method is used to study the nonlinear optical wave mixing in graphene nanoflakes (GNFs), including sum- and difference-frequency generation, as well as four-wave mixing. Our analysis shows that…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
In this work, we have studied the phonon properties of multi-layered graphene with the use of Molecular Dynamics (MD) simulations and the k-space Autocorrelation Sequence (k-VACS) method. We calculate the phonon dispersion curves, densities…
The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene…
Besides the plenty of applications of graphene allotropes in condensed matter and nanotechnology, we argue that graphene sheets might be engineered to support room-temperature topological quantum processing of information. The argument is…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
This thesis studies how the rudimentary attributes of graphene's charge carriers, and local moments on its surface, can be directly manipulated and controlled with electrostatic potentials. We first consider bilayer graphene subject to a…
In this work we will focus on the effects produced by topological disorder on the electronic properties of a graphene plane. The presence of this type of disorder induces curvature in the samples of this material, making quite difficult the…
We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der…
The interaction of metals with carbon materials, specifically with graphene, is of importance for various technological applications. In particular, intercalation of alkali metals is believed to provide a means for tuning the electronic…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
Bilayer graphene has a unique electronic structure influenced by a complex interplay between various degrees of freedom. We probe its chemical potential using double bilayer graphene heterostructures, separated by a hexagonal boron nitride…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
An interlayer distance modulation in twisted bilayer graphene is reported. This is achieved by an in-situ annealing technique. The transformation of systematic vacuum and hydrogen annealing effects in twisted bilayer CVD graphene on SiO2…
The Raman shift, broadening, and relative Raman intensities of bilayer graphene are computed as functions of the electron concentration. We include dynamic effects for the phonon frequencies and we consider the gap induced in the band…
Utilizing the Baym-Kadanoff formalism with the polarization function calculated in the random phase approximation, the dynamics of the $\nu=0$ quantum Hall state in bilayer graphene is analyzed. Two phases with nonzero energy gap, the…
We theoretically study the dynamic screening properties of bilayer graphene within the random phase approximation assuming quadratic band dispersion and zero gap for the single-particle spectrum. We calculate the frequency dependent…
In recent years, twisted bilayer systems such as bilayer graphene have attracted a great deal of attention as the twist angle introduces a degree of freedom which can be used to non-trivially modify system properties. This idea has been…
We theoretically analyze the nonlinear valley Nernst effect (NVNE) as the second-order response of temperature gradient through the semiclassical framework of electron dynamics. Our study shows that an intrinsic nonlinear pure valley…
The effect of electronic interactions in graphene with vacancies or resonant scatterers is investigated. We apply dynamical mean-field theory in combination with quantum Monte Carlo simulations, which allow us to treat non-perturbatively…