Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …

Ion-beam-induced amorphization in Si has attracted significant interest since the beginning
of the use of ion implantation for the fabrication of Si devices. A number of theoretical …

Executive summary One of the consequences of the interaction of high energy particles
(photons, neutrons, ions or electrons) with crystalline materials is the formation of lattice …

We studied threshold displacement energies for creating stable Frenkel pairs in silicon using
density functional theory molecular dynamics simulations. The average threshold energy …

Density functional theory (DFT) has become a standard tool for the study of point defects in
materials. However, finding the most stable defective structures remains a very challenging …

An application of the atoms in molecules theory to the partitioning of static thermodynamic
properties in condensed systems is presented. Attention is focused on the definition and the …

Vacancies, interstitials, and Frenkel pairs are considered to be the basic point defects in
silicon. We challenge this point of view by presenting density functional calculations that …

Ion and electron irradiation can be used to modify not only conventional materials such as
silicon, but also nanostructures. This opens up exciting possibilities for basic science studies …

Using molecular-dynamics simulation techniques, we have investigated the role that point
defects and interstitial-vacancy complexes have on the silicon amorphization process. We …

We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon.
Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for …