Related papers: Theoretical electron energy loss spectroscopy of i…
The dynamical dielectric function of two dimensional graphene at arbitrary wave vector $q$ and frequency $\omega$, $\epsilon(q,\omega)$, is calculated in the self-consistent field approximation. The results are used to find the dispersion…
Graphene's structure bears on both the material's electronic properties and fundamental questions about long range order in two-dimensional crystals. We present an analytic calculation of selected area electron diffraction from multi-layer…
In this paper, we propose a model to investigate the electron thermionic emission from a single-layer graphene (ignoring the effects of substrate) and to explore its application as the emitter of thermionic energy convertor (TIC). An…
This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
An electrodynamic response of graphene to a strong electromagnetic radiation is considered. A hot electron model (HEM) is introduced and a corresponding system of nonlinear equations is formulated. Solutions of this system are found and…
This work demonstrates electron energy loss spectroscopy of 2D materials in a 1-30 keV electron microscope, observing 100-times stronger electron-matter coupling relative to 125 keV microscopes. We observe that the universal curve relating…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Electron irradiation is essential for materials characterization and modification, though the fundamental interactions between incident electrons and host materials remain under investigation. Here, we employ first-principles simulations to…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
Raman spectroscopy is one of the widely used methods in the analysis of various samples including carbon-based materials. This study aimed to identify the number of layers and defects in graphene using micro-Raman spectroscopy. More…
We present a method for computing angle-resolved electron-energy-loss and gain spectroscopies for phonon and magnon excitations in transmission electron microscopy. Fractional scattering intensities are derived from the…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
We point out that plasmons in doped graphene simultaneously enable low-losses and significant wave localization for frequencies below that of the optical phonon branch $\hbar\omega_{Oph}\approx 0.2$ eV. Large plasmon losses occur in the…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…