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Elementary Cycles are intrinsic periodic phenomena, classical in the essence, whose classical relativistic dynamics reproduce the complete coherence (perfect recurrences) typically associated to the pure quantum behaviours of elementary…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
We investigate curvature effects on geometric parameters, energetics and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
The Liouville-space Green function formalism is used to compute the current density profile across a single molecule attached to electrodes. Time ordering is maintained in real, physical, time, avoiding the use of artificial time loops and…
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
A recursive Green's function method is employed to calculate the density-of-states, transmission function, and current through a 150 layer (3,3) armchair nanotorus (1800 atoms) with laterally attached metallic leads as functions of relative…
We propose a general physics-based approach for an accurate analytical calculation of the channel charge density in field-effect transistors as functions of the external gate biases. This approach is based on a consistent consideration of…
Field emission (FE) electron sources are made close to atomic-scale to reach the highest spatial resolution as well as stable emission for electron microscopy, electron beam inspection and lithography. At present, no single agreed method…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…
Metallic structures interacting with electromagnetic fields are known to exhibit properties similar to those found in atoms and molecules, such as multi-photon and tunnel ionization. Developing this similarity beyond the electron emission…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
The out-of-equilibrium electron transport of carbon nanotube semiconducting quantum dot placed in a magnetic field is studied in the Kondo regime by means of the non-equilibrium Green functions. The equation of motion method is used. For…
The thermal conductance in graphene nanoribbon with a vacancy or silicon point defect (substitution of C by Si atom) is investigated by non-equilibrium Green's function (NEGF) formalism combined with first-principle calculations…
Quantitatively reliable atomic pair distribution functions (PDFs) have been obtained from nanomaterials in a straightforward way from a standard laboratory transmission electron microscope (TEM). The approach looks very promising for making…