Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …

Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …

The purpose of this chapter is to discuss the atomic structure and interactions in the
dislocation core and their effects on dislocation mobility from the standpoint of theoretical …

The structures and core energies of dislocations in diamond are calculated using both
isotropic and anisotropic elasticity theory combined with ab initio–based tight-binding total …

The dissociation of 60 and screw dislocations in diamond is modeled in an approach
combining isotropic elasticity theory with ab initio–based tight-binding total-energy …

The core structure and stability of the 90 partial dislocation in diamond is studied within
isotropic elasticity theory and ab initio total energy calculations. The double-period …

Dislocation related photoluminescence in Si and SiGe is attributed to stable interstitial
clusters bound to 60 dislocations. Density functional based total energy calculations in Si …

Electron energy-loss (EEL) spectroscopy performed near dislocation cores is one of the few
experimental techniques that can yield valuable information about the electronic levels …

Theoretical calculations of the structure, formation, and migration of kinks on a
nondissociated screw dislocation in silicon have been carried out using density functional …

The new mechanism for relaxation of misfit stresses in nanoislands (quantum dots) is
suggested and theoretically examined which is the formation of partial misfit dislocations …