Related papers: Gauche-Trans Energy Differences in Dimethoxymethan…
Methane is a key spherical-top molecule, yet restrictive selection rules for one-photon transitions have prevented determination of its ground state (GS) energies with state-of-the-art kHz-level accuracy. We report the GS rotational energy…
Differential energy structure of a micro multi-charged-particle system and the beam internal potential energy is derived with consequent property and ecessary inference. Then by combining the energy differential structure with differential…
Ethanol is a molecule of fundamental interest in combustion, astrochemistry, and condensed phase as a solvent. It is characterized by two methyl rotors and $trans$ ($anti$) and $gauche$ conformers, which are known to be very close in…
We study the electronic transport properties of dual-gated bilayer graphene devices. We focus on the regime of low temperatures and high electric displacement fields, where we observe a clear exponential dependence of the resistance as a…
A self-consistent fluid model developed for simulations of micro- gravity dusty plasma experiments has for the first time been used to model asymmetric dusty plasma experiments in a modified GEC reference cell with gravity. The numerical…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
We demonstrate ambipolar graphene field effect transistors individually controlled by local metal side gates. The side gated field effect can have on/off ratio comparable with that of the global back gate, and can be tuned in a large range…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
A theoretical approach based on a deformed quasiparticle random phase approximation built on a Skyrme selfconsistent mean field is used to describe the recent measurements of the Gamow-Teller GT- strength distribution extracted from the…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
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.…
We calculate the self-energy of two-dimensional fermions that are coupled to transverse gauge fields, taking two-loop corrections into account. Given a bare gauge field propagator that diverges for small momentum transfers q as 1 / q^{eta},…
Systematic studies on the gain and the energy resolution have been carried out varying the voltage across the GEM foils for both single mask and double mask triple GEM detector prototypes. Variation of the gain and the energy resolution…
The effect of meson retardation in $NN$-interaction and exchange currents on deuteron electrodisintegration is studied in a coupled channel approach including $NN$-, $N \Delta$- and $\pi d$-channels. It is shown that the influence of…
We investigate the conductivity of graphene sheet deformed over a gate. The effect of the deformation on the conductivity is twofold: The lattice distortion can be represented as pseudovector potential in the Dirac equation formalism,…
We study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-free DFT (OF-DFT). We focus on the role of data distribution…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density functional theory. We report the electronic energy bands,…
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…