Related papers: Theoretical spectroscopy techniques applied to gra…
Raman spectroscopy is an integral part of graphene research. It is used to determine the number and orientation of layers, the quality and types of edge, and the effects of perturbations, such as electric and magnetic fields, strain,…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The unique properties of graphene offer immense opportunities for applications to many scientific fields, as well as societal needs, beyond our present imagination. One of the important features of graphene is the relatively simple…
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…
The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
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…
We derive the polarization tensor of graphene at nonzero temperature in (2+1)-dimensional space-time. The obtained tensor coincides with the previously known one at all Matsubara frequencies, but, in contrast to it, admits analytic…
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…
We propose a composite layered structure for tunable, low-loss plasmon resonances, which con- sists of a noble-metal thin film coated in graphene and supported on a hexagonal boron nitride (hBN) substrate. We calculate electron energy loss…
In this article, we investigate the temperature and chemical potential dependence of the optical conductivity of graphene, within a field theoretical representation in the continuum approximation, arising from an underlying tight-binding…
Electron energy loss spectroscopy (EELS) and Cathodoluminescence (CL) play a pivotal role in many of the cutting edge experiments in plasmonics. EELS and CL experiments are usually supported by numerical simulations, which, whilst accurate,…
Intense ultrashort laser pulse irradiation of solid targets was systematically investigated at the first-principles level, both theoretically and computationally. In the method, the propagation of a pulsed light through a thin film is…
Over the past twenty years, the field of plasmonics has been revolutionized with the isolation and utilization of two--dimensional materials, particularly graphene. Consequently there is significant interest in rapid, robust, and highly…
The one-loop polarization function of graphene has been calculated at zero temperature for arbitrary wavevector, frequency, chemical potential (doping), and band gap. The result is expressed in terms of elementary functions and is used to…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this…