Related papers: First-principles study on electron field emission …
When a superconductor is placed in contact with a normal material, Cooper pairs penetrate the latter and induce superconductivity via the proximity effect. Despite its central role in quantum materials, superconducting devices and…
Experimental evidences reported in this letter show that the gas ionization induced positive charge accumulation can lead to the electron field emission from carbon nanotubes (CNTs) in an electrode system with proper range of gap spacing,…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
We present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure calculations and a nonrelativistic quantum…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
We consider the process of cold emission of electrons from a metal in a strong low-frequency laser field. An expression is obtained for the electron spectrum with allowance for their rescattering at the metal surface as a result of an…
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
A new model for the high-energy emission from pulsars is developed by considering charged particle motion in the fields of a spinning, highly magnetised and conducting sphere in vacuum. A generally applicable approximation to the particle…
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in…
The interaction and tunneling conductance between oppositely located ends of coaxial carbon nanotubes are studied by the example of two (11,11) nanotubes with open ends terminated by hydrogen atoms. The Green function formalism is applied…
We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function G, whose imaginary part is related to photoemission spectra,…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
The response of the system, consisting of two kinds of opposite-charged fermions and their bound states (hydrogen-like atoms), to the perturbation by the external electromagnetic field in low particle kinetic energies region is studied.…
This study investigates the spatio-temporal evolution of the electric field during the early stages of a nanosecond positive corona discharge in atmospheric-pressure air by combining time-resolved E-FISH measurements,…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
The impact of the edges and presence of dopants to the work function (WF) of graphene nanoribbons (GNR) and nanoflakes was studied by an ab initio approach. The strong dependence of the WF upon the GNR structure was found and a promising…