Various experimental methods based on positron annihilation have evolved into important
tools for researching the structure and properties of condensed matter. In particular, positron …

We give a review of the theoretical approaches for predicting spectral phonon mean free
path and thermal conductivity of solids. The methods can be summarized into two …

The tight-binding method of modelling materials lies between the very accurate, very
expensive, ab initio methods and the fast but limited empirical methods. When compared …

A number of vacancy and interstitial defect migration mechanisms are characterized for
crystalline silicon using supercells containing 64 and 216 atoms and a tight-binding …

We have performed a comparative study of six classical many-body potentials for silicon
(Pearson, Takai, Halicioglu, and Tiller; Biswas and Hamann; Stillinger and Weber; Dodson …

Tight-binding molecular dynamics simulations are performed to study self-diffusion,
interstitial-vacancy recombination, and formation volumes of point defects in crystalline …

The convergence of first-principles supercell calculations for defects in semiconductors is
studied with the vacancy in bulk Si as a test case. The ionic relaxations, defect formation …

A transferable tight-binding model for silicon is found by fitting the energies of silicon in
various bulk crystal structures and examining functional parametrizations of the tight-binding …

We present a systematic methodology for the accurate calculation of defect structures in
supercells, which we illustrate with a study of the neutral vacancy in silicon. This is a …

The background theory and the details required for implementation of bond-order potentials
are presented in a systematic fashion. The theory is an O (N) implementation of tight binding …