Related papers: First-principles study on field evaporation for si…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two…
We show that thermally evaporated lead (Pb) preserves the electronic properties of organic monolayers on Si and the surface passivation of the Si surface itself. The obtained current-voltage characteristics are in accordance with results…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
We explain why a system of cold $^{85}Rb$ atoms at temperatures of the order $T\approx 7.78\times 10^{-5}$ K and below, but not too low to lie in the quantum reflection regime, should be automatically repelled from the surface of a…
A computational method based on a first-principles multiscale simulation has been used for calculating the optical response and the ablation threshold of an optical material irradiated with an ultrashort intense laser pulse. The method…
Ne atoms with energies up to 3 keV are diffracted under grazing angles of incidence from a LiF(001) surface. For a small momentum component of the incident beam perpendicular to the surface, we observe an increase of the elastic rainbow…
We investigate atomistic details of a single atom extraction process realized by using scanning tunneling microscope (STM) tip-cluster interaction on a Ag(111) surface at 6 K. Single atoms are extracted from a silver cluster one atom at a…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
We study dissipation effects for electrons on the surface of liquid helium, which may serve as qubits of a quantum computer. Each electron is localized in a 3D potential well formed by the image potential in helium and the potential from a…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
We calculate the dispersive force between a ground state atom and a non planar surface. We present explicit results for a corrugated surface, derived from the scattering approach at first order in the corrugation amplitude. A variety of…
Using a first-principles approach, we investigate the origin of the fine structure in Si 2$p$ photoelectron spectra at the Si(100)2$\times$1 surface and at the Si(100)-SiO$_2$ interface. Calculated and measured shifts show very good…
Hypothesis: Evaporation of surfactant droplets on leaves is complicated due to the complex physical and chemical properties of the leaf surfaces. However, for certain leaf surfaces for which the evaporation process appears to follow the…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We present a tight-binding study of donor impurities in Si, demonstrating the adequacy of this approach for this problem by comparison with effective mass theory and experimental results. We consider the response of the system to an applied…