Core Level Shifts in the 3d Transition Metals and Tin
R E. Watson, M L. Perlman, J F. Herbst
We present estimates of various contributions to the free-atom-metal binding-energy shifts, Δ}EB, for the 2>s and 2p core levels of teh iron series elements and, for comparison, the 3 ds/2 level of Sn. Our results indicate that the sharp break in the experimental Δ}EB values occurring between Ni and Cu is due to variation in configuration differences, attributed the break in Δ} EB to a change in extra-atomic screening. Through free-atom calculations, we find extra-atomic screening energies of 6-8 eV for Ti through Zn, with no break between Ni and Cu, and 10 eV for Sn. In conjunction with charge-renormalization and dipole-term estimates, these results suggest that intra-atomic screening of core holes in metals is an important factor influencing free-atom-metal binding-energy shifts.
Physical Review B (Condensed Matter and Materials Physics)