Atomic scattering factor and spin-polarization calculations

Abstract

A new set of atomic scattering factors derived from relativistic Hartree-Fock wave functions has been calculated for publication in the new edition of the International Tables for Crystallography, rd ed. (Reidel, Dordrecht, in press). Presented here is a discussion of the numerical stability of the results and a discussion of the spin-polarization function, S(\ensuremath{\theta},\ensuremath{\varphi}), including a comparison of the new calculations with experimental data. After the calculated S(\ensuremath{\theta},\ensuremath{\varphi}) functions are normalized to the Coulombic values, the difference between theory and experiment leads to some interesting conclusions.