Related papers: First-principles study on electron field emission …
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the full vibrational power spectrum of carbon dioxide from a…
A nanodevice consisting of a conductive cylinder in an axial magnetic field with one-dimensional wires attached to its lateral surface is considered. An explicit form for transmission and reflection coefficients of the system as a function…
Electron emission from hydrogen atoms induced by antiproton impact at intermediate energies is investigated using the one-centre Basis Generator Method within a semi-classical impact-parameter framework. The formulation employs a…
InSb nanowire arrays with different geometrical parameters, diameter and pitch, are fabricated by top-down etching process on Si(100) substrates. Field emission properties of InSb nanowires are investigated by using a nano-manipulated…
Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
Linear chains of carbon atoms have been proposed as the electron emitting structures of open tip carbon nanotubes subject to an electric field. To better understand the implications of the results of Smalley and collaborators, the…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…
The effect of chemical doping on the ZSiNRs with Mn as passivating element replacing H atoms at one edge are investigated by first principles calculations.The structures optimized in the typical ferromagnetic and antiferromagnetic coupling…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We study theoretically the electron transport properties in carbon nanotubes under the influence of an external electric field E(t) using Boltzmann's equation. The current-density equation is derived. Negative differential conductivity is…
We fabricate AlGaN nanowires by molecular beam epitaxy and we investigate their field emission properties by means of an experimental setup using nano-manipulated tungsten tips as electrodes, inside a scanning electron microscope. The…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…