Core-level shifts in complex metallic systems from first principle
2006 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, Vol. 243, no 11, 2447-2464 p.Article in journal (Refereed) Published
We show that core-level binding energy shifts (CLS) can be reliably calculated within density functional theory. The scheme includes both the initial (electron energy eigenvalue) as well as final state (relaxation due to core-hole screening) effects in the same framework. The results include CLS as a function of composition in substitutional random bulk and surface alloys. Sensitivity of the CLS to the local chemical environment in the bulk and at the surface is demonstrated. A possibility to use the CLS for structural determination is discussed. Finally, an extension of the model is made for Auger kinetic energy shift calculations.
Place, publisher, year, edition, pages
Wiley , 2006. Vol. 243, no 11, 2447-2464 p.
71.15.-m, 71.23.-k, 79.20.Fv, 79.60.Dp, 79.60.Ht, 79.60.Jv
IdentifiersURN: urn:nbn:se:liu:diva-37239DOI: 10.1002/pssb.200642165Local ID: 34061OAI: oai:DiVA.org:liu-37239DiVA: diva2:258088