Quantum Dielectric Theory of Electronegativity in Covalent Systems. I. Electronic Dielectric Constant

TLDR

The study redefines electronegativity difference as a scaling parameter and proposes an alternative to Clausius‑Mossotti theory for the electronic dielectric constant, incorporating d‑electron effects and hydrostatic pressure. The authors develop a procedure that evaluates the scaling parameter using dielectric constants of diatomic crystals and apply it to 68 diamond, zincblende, wurtzite, and rock‑salt crystals, tabulating electronegativity values. The method yields electronegativity parameters for 68 crystals, presented in tabulated form.

Abstract

Electronegativity difference is redefined as a scaling parameter, generalizing the concept of valence difference. A procedure for its evaluation is developed in terms of the dielectric constants of diatomic crystals. A simple alternative to the Clausius-Mossotti theory of the electronic dielectric constant is developed in terms of this concept. The effect of $d$-electron states and of hydrostatic pressure are discussed, and procedures for their approximate evaluation are developed. The treatment is extended to 68 crystals of the diamond, zincblende, wurtzite, and rock-salt types; values of the electronegativity parameter are tabulated for these crystals.