Dielectric Classification of Crystal Structures, Ionization Potentials, and Band Structures

J. C. Phillips; J. A. Van Vechten

doi:10.1103/PhysRevLett.22.705

Dielectric Classification of Crystal Structures, Ionization Potentials, and Band Structures

J. C. Phillips and J. A. Van Vechten

Phys. Rev. Lett. 22, 705 – Published 7 April 1969

Abstract

It is shown that dielectrically defined average covalent and ionic energy gaps, $E_{h}$ and $C$ , respectively, can be used to predict crystal structures and absolute band energies in crystals of formula $AB$ with eight valence electrons per atom pair.