Crystalline field and spin polarization effects on electron densities and magnetic form factors

R. E. Watson, Arthur J Freeman

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

The combined effects of spin (or exchange) polarization and an external crystalline field on charge densities, x-ray and magnetic form factors, and hyperfine parameters are investigated following the analytic Hartree-Fock self-consistent field approach. The crystalline field was represented by a crude cubic field arising from an octahedral array of point charges surrounding the central ionin this case Ni+2. In the strong field approximation the atomic 3d electrons are "split" by the crystalline field and the spinpolarization effect, resulting in a description of these electrons by a set of three distinct orbitals (each having different radial distributions and called t2g, t2g and eg). The ion's spin density leads to a Fermi contact hyperfine term in better agreement with experiment than the value reported in an earlier spin polarized calculation for the free Ni+2 ion and a magnetic form factor whose Fourier transform resembles none of the individual 3d charge distributions.

Original languageEnglish
Pages (from-to)1134-1141
Number of pages8
JournalPhysical Review
Volume120
Issue number4
DOIs
Publication statusPublished - 1960

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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