Abstract
This paper reports results of accurate fully relativistic Dirac-Fock studies of some electronic properties of rare-earth ions. We present, in addition to eigenvalue information including spin-orbit splittings (useful for interpreting ESCA experiments), 〈rn〉 values (for n = -3, 2, 4, 6) for the 4f electrons and Slater Fk and Gk integrals (of interest for hyperfine interaction and crystal field descriptions), values of the Mössbauer isomer shift electronic densities and the 〈ji〉 integrals useful for interpreting neutron magnetic form factor measurements.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 11-21 |
| Number of pages | 11 |
| Journal | Journal of Magnetism and Magnetic Materials |
| Volume | 12 |
| Issue number | 1 |
| DOIs | |
| State | Published - May 1979 |
Funding
The localization in space and in energy of the 4f electrons in the rare-earths have made them the prime example of localized versus itinerant descriptions of electrons in solids \[1\ ]. Even in their metallic states, the 4f distribution remains highly localized in space, the Coulomb correlation is very large and no band or itinerant description is possible. For ionic compounds, a good description is provided by considering the 4f electrons to be in a trivalent configuration subjected to a small degree of covalent bonding. Thus, as was originally shown in the early work of Freeman and Watson \[2\]m, atrix elements of observable operators based on Hartree-Fock (HF) free ion wave functions provide a good first approximation for analyzing experiments involving the 4f electrons. The need for including relativistic effects in the determination of these free ion wave functions and their matrix elements was demonstrated in a dramatic * Work supported by the US National Science Foundation and the US Department of Energy.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics