Energetics and electronic structure of silver chloride

Abstract

The density-functional pseudopotential method has been used to study the equilibrium lattice parameter, elastic constants, TO frequency, band structure, and valence charge distribution of AgCl. The Ag 4d electrons are fully included using an optimized pseudopotential. Results for the lattice parameter and the elastic and vibrational quantities are in satisfactory agreement with experiment, as is the calculated valence-band width. The relation of the present results with recent Hartree-Fock calculations is discussed.