An atomic model for the spin-polarized photoemission spectra of Fe

✍ Scribed by P.S. Bagus; J.V. Mallow

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 404 KB
• Volume: 228
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00977-5

✦ Synopsis

Spin-polarized 3p and 3s photoemission spectra have been determined from ab initio wavefunctions for the ionized states of an isolated Fe + (3d 7) atomic ion. This ion is used to model the atomic effects which contribute to the core-level photoemission, including spin-polarization, from bulk Fe. We find two important atomic effects for Fe in addition to the usual exchange splitting due to the partly filled d 7 shell. The first of these effects is that configurations with different d-shell angular momentum couplings may mix with the configuration for one-electron ionization. The second is that different distributions of the electrons over the 3s, 3p, and 3d shells may also mix; in particular, this effect occurs for 3s hole states. These two factors lead us to predict additional photoemission spectra peaks which have not yet been observed.