Related papers: Calculated Schwoebel barriers on Si(111) steps usi…
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number ($k$) dependence of the mean squared…
A time-dependent potential barrier has been used to probe the arrival-time distribution of the wave packet of a hot electron by raising the barrier to block the packet upon arrival of the packet at the barrier. To see whether the barrier…
We consider a quantum particle in a waveguide which consists of an infinite straight Dirichlet strip divided by a thin semitransparent barrier on a line parallel to the walls which is modeled by a $\delta$ potential. We show that if the…
We investigate the growth kinetics on vicinal GaAs(001) surfaces by making detailed comparisons between reflection high--energy electron--diffraction specular intensity measured near in--phase diffraction conditions and the surface step…
Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…
The role of step edge diffusion (SED) in epitaxial growth is investigated. To this end we revisit and extend a recently introduced simple cubic solid-on-solid model, which exhibits the formation and coarsening of pyramid or mound like…
Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucidate how dopant adatoms deposited on Cu and Ag surfaces become…
Fission excitation functions have been measured for a chain of neighboring compound nuclei, from 207Po to 212Po. We present a new analysis which provides a determination of the fission barriers and ground state shell effects with nearly…
First-principles total-energy calculations of the H/Si(001)-2x1 surfaces reveals a dual diffusion process for the Si adatoms: single along the dimer row while pairing up across the row. The calculated diffusion barrier along the dimer row…
Superconducting proximity junctions based on topological insulators are widely believed to harbor Majorana-like bound states. The latter serves as a paradigm non-local topological quantum computation protocols. Nowadays, a search for…
Over three decades ago the advection-diffusion equation for a steady fluid velocity field was homogenized, leading to a Stieltjes integral representation for the effective diffusivity, which is given in terms of a spectral measure of a…
A comparative first principles pseudopotential study of the adsorption and migration profiles of single Pt and Au atoms on the stoichiometric and reduced TiO2 rutile (110) surfaces is presented. Pt and Au behave similarly with respect to…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Structural disorder causes materials surface electronic properties, e.g. work function ($\phi$) to vary spatially, yet it is challenging to prove exact causal relationships to underlying ensemble disorder, e.g. roughness or granularity. For…
We consider a simple model for the growth of isolated steps on a vicinal crystal surface. It incorporates diffusion and drift of adatoms on the terrace, and strong step and kink edge barriers. Using a combination of analytic methods and…
Using molecular dynamics we studied the role of the anisotropy on the phase boundary and on the anomalous behavior of 250 dimeric particles interacting by a core-softened potential. This study led us to an unexpected result: the…
The atomic structure of well-ordered single steps on the Si(111)-\sqrt{3}\times\sqrt{3}-Sn surface and the dynamics of Sn adatoms in the vicinity of these steps was studied. The work was performed using low-temperature scanning tunneling…
In this work, we analytically examine the validity of molecular dynamics for a soft potential system by considering a simple one-dimensional system with a piecewise continuous linear repulsive potential wall having a constant slope $a$. We…