Marie-Liesse Doublet

Orbital approach to the electronic structure of solids

This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understanding properties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to either understand the results of quantitative calculations or to rationalize experimental observations. Extensive use of the orbital interaction approach appears to be a very efficient way of building bridges between physically and chemically based notions to understand the structure and properties of solids.

Density of states

The density of states (DOS) is essentially the number of different states at a particular energy level that electrons are allowed to occupy, i.e. the number of electron states per unit volume per unit energy. Bulk properties such as specific heat, paramagnetic susceptibility, and other transport phenomena of conductive solids depend on this function. DOS calculations allow one to determine the general distribution of states as a function of energy and can also determine the spacing between energy bands in semi-conductors\(^{[1]}\).