Improvements,Extensions and Applications of the Method of Tight Binding.

摘要

Improved methods are presented for applying the method tight binding (LCAO) along with specific applications to bulk properties which can be compared directly with experiment. Such bulk properties as x-ray form factors, density of states, optical dielectric response, x-ray absorption, and Compton profile are investigated with specific applications to diamond, silicon and lithium fluoride in order to permit direct comparison with experiment. Additionally, the validity and quantitative accuracy of such concepts as the covalent bond description of the valence bands of diamond and silicon are investigated.