Ab initio core-level shifts in metallic alloys

Details Ab initio core-level shifts in metallic alloys Ab initio core-level shifts in metallic alloys

1996-10-16

arxiv.org/abs/cond-mat/9610130v1

MRS Proceedings 408, 495 (1996)

Physics

Condensed Matter

Materials Science

7 pages (mrs/epsf styles included), 2 ps figures

Scientific paper

Core-level shifts and core-hole screening effects in alloy formation are studied ``ab initio'' by constrained-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.

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