Related papers: Theoretical electron energy loss spectroscopy of i…
While many physical properties of graphene can be understood qualitatively on the basis of bare Dirac bands, there is specific evidence that electron-electron (EE) and electron-phonon (EP) interactions can also play an important role. We…
A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene.…
We obtained numerical and closed-form analytic expressions for finite-temperature plasmon dispersion relations for intrinsic graphene in the presence of a finite energy gap in the energy spectrum. The calculations were carried out using the…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
The type and distribution of oxygen functional groups in graphene oxide (GO) and reduced graphene oxide (RGO) remain still a subject of great debate. Local analytic techniques are required to access the chemistry of these materials at a…
Numerical and closed-form analytic expressions for plasmon dispersion relations and rates of dissipation are first obtained at finite-temperatures for free-standing gapped graphene. These closed-system results are generalized to an open…
The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
Resolving the three-dimensional (3D) atomic geometry of free-standing graphene in real time is essential for understanding how intrinsic rippling governs its electronic properties. However, the low electron doses required to mitigate…
Raman spectroscopy of graphene is reviewed from a theoretical perspective. After an introduction of the building blocks (electronic band structure, phonon dispersion, electron-phonon interaction, electron-light coupling), Raman intensities…
We present several applications of the layered electron gas model to electron energy loss spectroscopy of free-standing films consisting of $N$ graphene layers in a scanning transmission electron microscope. Using a two-fluid model for the…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
We calculate the real and imaginary electron self-energy as well as the quasiparticle spectral function in doped graphene taking into account electron-electron interaction in the leading order dynamically screened Coulomb coupling. Our…
We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures.…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
We present a description of the energy loss of a charged particle moving parallel to a graphene layer and graphene double layers. Specifically, we compare the stopping power of the plasma oscillations for these two configurations in the…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…