Abstract
Using nonrelativistic Hartree-Fock-Slater wave functions and Sternheimer's uncoupled perturbation-numerical method the valence shielding-antishielding factor including exchange has been calculated for Cr, , , , (all in isoelectronic configuration), (), (), (), (), and () to be 0.26, 0.15, 0.12, 0.10, 0.08, -0.06, -0.12, 0.12, 0.18, and 0.01, respectively. The quadrupole splitting data on , ·, yttrium iron garnet ( and sites), and FeSi·6O have been reinterpreted using more reliable values of Sternheimer shielding-antishielding factors to obtain as 0.154, 0.179, 0.146, 0.139, and 0.156 b, respectively. The repercussions of the changes in the charge spread of the ions in the crystalline lattice on have also been discussed.
- Received 8 June 1976
DOI:https://doi.org/10.1103/PhysRevB.16.107
©1977 American Physical Society