Related papers: First-principles study on field evaporation for si…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
We study the scattering of atoms, rotons and phonons at the free surface of $^4$He at normal incidence and calculate the evaporation, condensation and reflection probabilities. Assuming elastic one-to-one processes and using general…
Trapping a Rydberg atom close to a surface is an important step towards the realisation of many proposals of quantum information or hybrid quantum systems. One of the challenges in these experiments is to overcome the electric field…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
An atomistic model based on the Keating potential and the conjugate gradient method are used for simulation of the strain fields for single Ge/Si quantum dots. Calculations are performed in the cluster approximation using clusters…
The electric fields near the heterogeneous metal/dielectric surface of an atom chip were measured using cold atoms. The atomic sensitivity to electric fields was enhanced by exciting the atoms to Rydberg states that are 10^8 times more…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
We present a first principle study of the electron-phonon (e-p) interaction at the Be(0001) surface. The real and imaginary part of the e-p self energy are calculated for the surface state in the binding energy range from the $\bar{\Gamma}$…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
Recording field ion microscope images under field evaporating conditions and subsequently reconstructing the underlying atomic configuration, called three-dimensional field ion microscopy (3D-FIM) is one of the few techniques capable of…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Semiconductor surfaces were divided into charge categories, i.e. surface acceptor, donor and neutral ones that are suitable for simulations of their properties within a slab model. The potential profiles, close to the charged surface…
We present the first-principles determination of electronic stopping power for protons and {\alpha} particles in a semiconductor material of great technological interest: silicon carbide. The calculations are based on nonequilibrium…
We demonstrate experimentally the evaporative cooling of a few hundred rubidium 87 atoms in a single-beam microscopic dipole trap. Starting from 800 atoms at a temperature of 125microKelvins, we produce an unpolarized sample of 40 atoms at…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
We analyze both the stationary and time-dependent properties of molecular states in atomic chains on a surface, some of which are composed of atomic states decoupled from the substrate - a phenomenon analogous to dark states in quantum dot…
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
We study a novel millimetre-scale magnetic trap for ultracold atoms, in which the current carrying conductors can be situated outside the vacuum region, a few mm away from the atoms. This design generates a magnetic field gradient in excess…