Calculation of the Compton profiles for ionic crystals

Abstract

Expressions of the Compton profiles for ionic crystals have been presented by employing the density matrix of the crystal derived from the free-ion wavefunctions orthogonalized to each other by Lowdin's symmetrical method. The resulting Compton profiles can then be expressed in an infinite series of the overlap matrix S, the first term being the profile of the free ions. The numerical applications of the present work to LiF and LiCl indicate that the terms of the above series proportional to S and to S² are important and improve an agreement between theoretical and experimental data.