Related papers: Theoretical electron energy loss spectroscopy of i…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…
We calculate the double resonant (DR) Raman spectrum of graphene, and determine the lines associated to both phonon-defect processes, and two-phonons ones. Phonon and electronic dispersions reproduce calculations based on density functional…
We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local…
We develop a theory for the energy relaxation of hot Dirac fermions in graphene. We obtain a generic expression for the energy relaxation rate due to electron-phonon interaction and calculate the power loss due to both optical and acoustic…
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…
Conversion of electric current into heat involves microscopic processes that operate on nanometer length-scales and release minute amounts of power. While central to our understanding of the electrical properties of materials, individual…
This paper is devoted to development of perturbation theory for studying the properties of graphene sheet of finite size, at nonzero temperature and chemical potential. The perturbation theory is based on the tight-binding Hamiltonian and…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
The inelastic scattering of electrons is one route to study the vibrational and electronic properties of materials. Such experiments, also called electron energy-loss spectroscopy, are particularly useful for the investigation of the…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
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…
The reflectivity of low energy electrons from graphene on copper substrates is studied both experimentally and theoretically. Well-known oscillations in the reflectivity of electrons with energies 0 - 8 eV above the vacuum level are…
We present ab initio theory for electron reflection spectroscopy of few-layer graphene for arbitrary angles of incidence. The inelastic effects are included in a consistent way using the optical potential retrieved from ab initio…
Plasmons --the collective oscillations of electrons in conducting materials-- play a pivotal role in nanophotonics because of their ability to couple electronic and photonic degrees of freedom. In particular, plasmons in graphene --the…
We investigate the energy loss characteristics of warm dense matter (WDM) and dense plasmas concentrating on the influence of electronic correlations. The basis for our analysis is a recently developed ab initio Quantum Monte-Carlo (QMC)…
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density…
Self-consistent field theory is used to obtain the non-local plasmon dispersion relation of monolayer graphene which is Coulomb-coupled to a thick conductor. We calculate numerically the undamped plasmon excitation spectrum for arbitrary…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
Electrodynamics of single-layer graphene is studied in the scaling regime. At any finite temperature, there is a weakly damped collective thermo-plasma polariton mode whose dispersion and wavelength dependent damping is determined…
We present the results of a multi-methodological study aimed at investigating the interaction between graphene and Tritium during its $\beta$-decay to Helium, under different levels of loading and geometrical configurations. We combine…