Comparative studies of static dipole polarizabilities of ionic crystals on the basis of different self-consistent potentials

The static dipole polarizabilities, ^D , have been studied for the ions O^2–, F^–, Na⁺, Mg²⁺, Cl^–, K⁺ and Ca²⁺ in the crystals NaF, KF, NaCl, KC1, MgO and CaO. The starting zero-order wave functions have been generated using various exchange- and exchange-correlation potentials in order to study the effect of these potentials on ^D . The direct contribution to the dipole polarizability, _o ^D , has been determined by the uncoupled Hartree-Fock method. Self-consistency effects have been included by the geometric approximation. The crystal potential is incorporated using the Watson sphere model. Good agreement between theoretical and experimental results are found for those self-consistent potentials which exclude self-interaction.