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- Abrikosov, IA, et al.
(author)
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Valence-band hybridization and core level shifts in random Ag-Pd alloys - art. no. 176403
- 2001
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In: PHYSICAL REVIEW LETTERS. - : AMERICAN PHYSICAL SOC. - 0031-9007. ; 8717:17, s. 6403-
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Journal article (peer-reviewed)abstract
- First-principles calculations of the core-level binding energy shifts (CLS) for 3d inner-core electrons of Ag and Pd in fcc Ag-Pd alloy were carried out within the complete screening picture, which includes both initial and final state effects. These allo
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- Marten, Tobias, 1979-, et al.
(author)
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Double-segregation effect in AgxPd1-x/Ru(0001) thin film nanostructures
- 2008
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In: Physical Review B. Condensed Matter and Materials Physics. - : APS. - 1098-0121 .- 1550-235X. ; 77:12
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Journal article (peer-reviewed)abstract
- We study the structural properties of ultrathin AgxPd1-x films on top of a Ru(0001) substrate. Effective interatomic interactions, obtained from first-principles calculations, have been used in Monte Carlo simulations to derive the distribution of the alloy components in a four-monolayer (4-ML) Ag-Pd film. Though Ag-Pd alloys show complete solubility in the bulk, the thin film geometry leads to a pronounced segregation between Ag and Pd atoms with a strong preference of Ag atoms toward the surface and Pd atoms toward the interface. The theoretical prediction of this double-segregation effect is strongly supported by photoelectron spectroscopy experiments carried out for 4-ML thin films. We also show, in an additional experiment, that even in the case where initially 1 ML Ag is buried under 6 ML Pd, the whole Ag ML segregates to the surface.
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- Marten, Tobias, et al.
(author)
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Suppression of disorder broadening of core-level photoelectron lines in CuAu alloys by inhomogeneous lattice distortion
- 2009
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:1, s. 012201-
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Journal article (peer-reviewed)abstract
- Disorder broadening of core-level binding energies is a general effect observed in random alloys, and identifies an opportunity for studying specific local environments experimentally. Here we study it in an archetypical system: face-centered-cubic Cu50Au50. While the disorder broadening is clearly detectable at Au, at Cu it is below the detection limit. We supplement experiments by a theoretical study where we model the alloy by a large supercell constructed as a special quasirandom structure and calculate binding-energy shifts at all sites in the supercell. Theory shows that the suppression of the disorder broadening at Cu results from a delicate balance between the influence of local chemical environment and inhomogeneous lattice distortions on the site-resolved core-level shifts. Surprisingly, even larger relaxation-induced shifts are observed at Au sites.
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