Related papers: Theoretical electron energy loss spectroscopy of i…
A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
We develop a formalism to describe electron ejections from graphene-like targets by dark matter (DM) scattering for general forms of scalar and spin 1/2 DM-electron interactions and compare their applicability and accuracy within the…
Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can give rise to secondary electron emission, reducing the amount…
We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m-HfO$_2$) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
In this paper, we calculated the dielectric function, the loss function, the magnetoplasmon dispersion relation and the temperature-induced transitions for graphene in a uniform perpendicular magnetic field B. The calculations were…
We present a formalism and numerical results for the energy loss of a charged particle scattered at an arbitrary angle from epitaxially grown multilayer graphene (MLG). It is compared with that of free-standing graphene layers.…
We calculate the single-particle spectral function for doped bilayer graphene in the low energy limit, described by two parabolic bands with zero band gap and long range Coulomb interaction. Calculations are done using thermal Green's…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…