Electric field gradients in ionic crystals with an application to AgI

Abstract

The calculation of the electric field gradient in ionic crystals assumed to consist of discrete deformable ions is discussed, the ions being characterized by their multipolar polarizabilities. A set of linear self-consistent equations for calculating the electric field and field gradient components at all inequivalent lattice sites is derived with particular reference to long-range effects, and including terms up to the quadrupole moment. The calculation of antishielding factors is not considered.