Ab initio core-level shifts in metallic alloys

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

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/151607

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/9610130
 http://arxiv.org/abs/cond-mat/9610130
 MRS Proceedings 408, 495 (1996)

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arXiv