Solid State Ionics, Vol.176, No.31-34, 2505-2509, 2005
Deformation dipole and effective charge in rock-salt structure crystals
The study is done on the deformation dipole model. By the combined use of the self-consistent field treatment of the local density approximation and the spherical solid model, the numerical calculations are carried out for the dipole polarizability and the deformation dipole tensor of the ions in the rock-salt structure lithium halide crystals. The Szigeti effective charge is obtained from the deformation dipole tensor. The calculated results are compared with those in other alkali halide crystals. The ease of the cation migration is discussed in connection with the deformation dipole tensor of the counter anion. (c) 2005 Elsevier B.V. All rights reserved.