Related papers: First-principles study on field evaporation for si…
We investigate evaporation of a sessile droplet on a non-wetted surface in the framework of diffusion-limited and quasi-steady evaporation. We extend previous models and numerically solve Laplace equation for the diffusion of liquid vapor…
We present a generally applicable parameter-free first-principles method to determine electronic spin relaxation times and apply it to the technologically important group-IV materials silicon, diamond and graphite. We concentrate on the…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
The exfoliation energy, the energy required to peel off an atomic layer from the surface of a bulk material, is of fundamental importance in the science and engineering of two-dimensional materials. Traditionally, the exfoliation energy of…
The spontaneous relaxation rates for an atom in free space and close to an absorbing surface are calculated to various orders of the electromagnetic multipole expansion. The spontaneous decay rates for dipole, quadrupole and octupole…
The scattering of electrons off nuclei is one of the best methods of probing nuclear structure. In this paper we focus on electron scattering off nuclei with spin and isospin zero within the Skyrme model. We consider two distinct methods…
In this paper, we present a mathematical model and numerical simulation of the evaporation and drying process of a liquid droplet containing suspended solids. This type of drying is commonly encountered in manufacturing processes such as…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
The first numerical simulation of the process of ionization of an atom adsorbed on a metal surface by the subfemtosecond pulse is presented. The streaking scheme is considered, when a weak sub-femtosecond pulse comes together with a strong…
Accurate three dimensional reconstructions of atomic positions, and full quantification of the information contained in atom probe tomography data relies on understanding the physical processes taking place during field evaporation of atoms…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
One of the most promising acceptor precursors for atomic-precision $\delta$-doping of silicon is BCl$_3$. The chemical pathway, and the resulting kinetics, through which BCl$_3$ adsorbs and dissociates on silicon, however, has only been…
Atom-field interactions near optical interfaces have a wide range of applications in quantum technology. Motivated by this, this paper revisits the spontaneous emission of atomic dipoles in the presence of a two sided semi-transparent…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
The stopping cross sections S (E) of silicon for protons and alpha particles have been measured over the velocity range 0.3-1.2 MeV/u from a SIMOX target using the Rutherford Backscattering Spectrometry (RBS) with special emphasis put on…
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…
Evaporation of water droplets on a superhydrophobic substrate, on which the contact line is pinned, is investigated. While previous studies mainly focused on droplets with contact angles smaller than 90^\circ, here we analyze almost the…