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Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
Indirect transitions of electrons in graphene and graphite are investigated by means of angle-resolved photoemission spectroscopy (ARPES) with several different incident photon energies and light polarizations. The theoretical calculations…
Graphene and its derivatives distinguish themselves for their large negative thermal expansion even at temperatures as high as 1000K. The linear thermal expansion coefficients (LTEC) of two-dimensional honeycomb structured pure graphene and…
We present an {\it ab initio} many-body GW calculation of the self-energy, the quasiparticle band plot and the spectral functions in free-standing undoped graphene. With respect to other approaches, we numerically take into account the full…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
X-ray photoelectron spectroscopy of graphene is important both for its characterization and as a model for other carbon materials. Despite great recent interest, the intrinsic photoemission of its single layer has not been unambiguously…
The graphene-insulator-semiconductor-structured electron source has garnered significant attention due to its high electron emission efficiency and highly monochromatic electron emission. Graphene, with its c-axis orientation and…
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier…
We extend to initial ground states with zero spin density m = 0 the expressions provided by the pseudofermion dynamical theory (PDT) for the finite-energy one- and two-electron spectral-weight distributions of a one-dimensional (1D)…
We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
The two-dimensionality of graphene and other layered materials can be exploited to simplify the theoretical description of their plasmonic and polaritonic modes. We present an analytical theory that allows us to simulate these excitations…
Collective excitations in graphene monolayer are studied. Equations describing collective properties of electrons in graphene are obtained. The basic ideas of the method of many-particle quantum hydrodynamics are used for the derivation. As…
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…
Point Projection Microscopy (PPM) is used to image suspended graphene using low-energy electrons (100-200eV). Because of the low energies used, the graphene is neither damaged or contaminated by the electron beam. The transparency of…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
The electronic bound states and resonances in the vicinity of the Dirac point energy due to the adsorption of calcium dimers on a suspended graphene monolayer are explored theoretically using density functional theory (DFT) and an improved…
We measure the temperature distribution in a biased single-layer graphene transistor using Raman scattering microscopy of the 2D-phonon band. Peak operating temperatures of 1050 K are reached in the middle of the graphene sheet at 210 KW…