Related papers: First-principles study on electron field emission …
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
The electron distribution of open-ended single-walled carbon nanotubes with chirality indexes (7,0) and (5,5) in the field emission conditions was calculated via a multi-scaled algorithm. The field emission images were produced numerically.…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
We provide a fairly complete discussion of electronic properties of nanochains modelling the simplest quantum nanowires, within the recently proposed approach combining Exact Diagonalization in the Fock space with an Ab Initio calculations…
Measurements of current-voltage characteristics from ideal carbon nanotube (CNT) field electron emitters of small apex radius have shown that these emitters can exhibit a linear Fowler-Nordheim (FN) plot [e.g., Dean and Chalamala, Appl.…
We report a comparative ab-initio study of different types of adsorbates and their adsorption mechanism on the field-emission performance of single-walled carbon nanotubes by analyzing electrical properties and transport characteristics and…
We describe the fundamental equations for description of electron-photon interactions in insulating nanostructures. Since the theory for the nanostructures are based on the theory for the bulk crystals, we shall describe elements of the…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
The commonest method of characterizing a cold field electron emitter is to measure its current-voltage characteristics, and the commonest method of analysing these characteristics is by means of a Fowler-Nordheim (FN) plot. This…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space based LS (grid LS) method, the ratio…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
The simulations of field-evaporation processes for surface atoms on W(011) and Mo(011) surfaces are implemented using first-principles calculations based on the real-space finite-difference method. The threshold values of the external…
A method for the evaluation of the angular width of an electron beam generated by a nanoconstriction is proposed and demonstrated. The approach is based on analysis of a narrow-width electron flow, that quantizes into modes inside a…
This work presents a theoretical explanation for a crossover in the linear behavior in Fowler-Nordheim (FN) plots based on cold field electron emission (CFE) experimental data. It is characterized by a clear change in the decay rate of…
Experimental Fowler-Nordheim plots taken from orthodoxly behaving carbon nanotube (CNT) field electron emitters are known to be linear. This shows that, for such emitters, there exists a characteristic field enhancement factor (FEF) that is…
In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliver a simple analytical force field for boron nitride which…