The variation of multipole polarizability at the surface of alkaline earth oxides and sulfides

Abstract

PACS 68.35.Bs, 73.20.At, 77.22.Ej Multipole polarizabilities of O 2-and S 2-ions at the {100}, {110} and {111} surfaces of oxides and sulfides of rocksalt structure were calculated variationally using the Kirkwood-Pople-Schofield (KPS) approach, and the method of Parry of calculating the electrostatic potential in the surface region of an ionic crystal. These results including various effects such as relaxation and rumpling were compared with bulk values for these systems. The initial wavefunctions of Harker have been used in the calculations.