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Core level shift in random AgPd and CuPd alloys by the complete screening picture
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
2002 In: J. Electron Spectros. Relat. Phenom., Vol. 127, 65- p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2002. Vol. 127, 65- p.
URN: urn:nbn:se:uu:diva-93145OAI: oai:DiVA.org:uu-93145DiVA: diva2:166533
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
In thesis
1. Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys
Open this publication in new window or tab >>Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk, as well as in nanostructured materials, have been performed within the density functional theory. The major part of the present work studies the differences between binding energies of electrons tightly bound to the atoms, the so-called core electrons (in contrast with the valence electrons), that is, core-level binding energy shift (CLS).

By comparison between corresponding elemental core-levels for atoms situated in different chemical environments we obtain fundamental understanding of bonding properties of materials. The method of choice was the complete screening picture, which includes initial and final state effects on the same footing. The usefulness of CLS stems from that it is sensitive to differences in the chemical environment of an atom, which can be affected on one hand by the global composition of e.g. disordered materials, surfaces and interfaces, and on the other hand by the very local environment around an atom. Here CLSs have been obtained for both components in the fcc random alloys AgPd, CuPd, CuNi, CuPt, CuAu, PdAu, NiPd and NiPt. Moreover the model was extended to the Auger kinetic energy shift for the LMM Auger transition in AgPd alloys. Studies were also applied to the near surface and interface regions of PdMn nano structures on Pd(100), thin CuPd and AgPd films on inert Ru(0001), and at interfaces. The disorder broadening on CLS due to local environment effects was calculated in selected alloys.

A part of the thesis concern investigations related to the magnetic ordering in Invar alloys, including the influence of local environment effects. A study was made for the dependence of effective exchange parameter on the electron concentration, volume and local chemical composition.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2005. x+58 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 62
Physics, core level shift, random alloy, first principles simulations, density functional theory, auger kinetic energy, Invar alloys, exchange parameter, classical Heisenberg Hamiltonian, complete screening, transition state, disorder broadening, Fysik
National Category
Physical Sciences
urn:nbn:se:uu:diva-5823 (URN)91-554-6276-6 (ISBN)
Public defence
2005-05-25, Polhemsalen, Ångström laboratoriet, Lägerhyddsv. 1, Uppsala, 10:15
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved

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