Effective Medium Tight-Binding Theory

Abstract

In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100) surface the main result is the finding of an incomplete melted state at $1550^0 K$. The studied dislocation is the $90^0$ partial and it is found that the barriers for kink formation and migration are in good accordance with experimental observations. The general idea for calculating the total energy for a given system is to relate a reference system to each atom, an effective medium for which the total energy is known and then only calculate the energy difference between the two systems. Using transferable potentials and densities a pair potential is constructed which describe the electro-static and exchange-correlation part of the energy difference. The remaining part, the one-electron difference, is calculated with an LMTO tight-binding model with the potential parameters determined from the effective potential of the reference system.