How Chemistry and Physics Meet in the Solid State

Abstract

To make sense of the marvelous electronic properties of the solid state, chemists must learn the language of solid‐state physics, of band structures. An attempt is made here to demystify that language, drawing explicit parallels to well‐known concepts in theoretical chemistry To the joint search of physicists and chemists for understanding of the bonding in extended systems, the chemist brings a great deal of intuition and some simple but powerful notions. Most important among these is the idea of a bond, and the use of frontier‐orbital arguments. How to find localized bonds among all those maximally delocalized bands? Interpretative constructs, such as the density of states, the decomposition of these densities, and crystal orbital overlap populations, allow a recovery of bonds, a finding of the frontier orbitals that control structure and reactivity in extended systems as well as discrete molecules.