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Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
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. , p. x+58
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 62
Keywords [en]
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
Keywords [sv]
Fysik
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-5823ISBN: 91-554-6276-6 (print)OAI: oai:DiVA.org:uu-5823DiVA, id: diva2:166545
Public defence
2005-05-25, Polhemsalen, Ångström laboratoriet, Lägerhyddsv. 1, Uppsala, 10:15
Opponent
Supervisors
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
List of papers
1. Core level shift in random AgPd and CuPd alloys by the complete screening picture
Open this publication in new window or tab >>Core level shift in random AgPd and CuPd alloys by the complete screening picture
2002 In: J. Electron Spectros. Relat. Phenom., Vol. 127, p. 65-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-93145 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
2. Valence-band hybridization and core level shifts in random Ag-Pd alloys
Open this publication in new window or tab >>Valence-band hybridization and core level shifts in random Ag-Pd alloys
2001 In: Phys. Rev. Lett., Vol. 87, p. 176403-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-93146 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
3. Core-level shifts in fcc random alloys: a first-principles approach
Open this publication in new window or tab >>Core-level shifts in fcc random alloys: a first-principles approach
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In: Phys. Rev. BArticle in journal (Refereed) Submitted
Identifiers
urn:nbn:se:uu:diva-93147 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
4. Numerical investigation of the validity of the Slater-Janak transition state model in metallic systems
Open this publication in new window or tab >>Numerical investigation of the validity of the Slater-Janak transition state model in metallic systems
In: Phys. Rev. BArticle in journal (Refereed) Submitted
Identifiers
urn:nbn:se:uu:diva-93148 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
5. Auger energy shifts in fcc AgPd random alloys from complete screening picture and experiment
Open this publication in new window or tab >>Auger energy shifts in fcc AgPd random alloys from complete screening picture and experiment
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2004 In: Phys. Rev. Lett, Vol. 92, p. 226406-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-93149 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
6. Ab initio study of disorder broadening of core photoemission spectra in random Cu-Pd and Ag-Pd alloys
Open this publication in new window or tab >>Ab initio study of disorder broadening of core photoemission spectra in random Cu-Pd and Ag-Pd alloys
In: Phys. Rev. BArticle in journal (Refereed) Submitted
Identifiers
urn:nbn:se:uu:diva-93150 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
7. Local environment effects in random metallic alloys
Open this publication in new window or tab >>Local environment effects in random metallic alloys
2005 In: The Science of Complex Alloy Phases: TMS (The Minerals, Metals and Materials Society), 2005, p. 87-108Chapter in book (Other academic) Published
Identifiers
urn:nbn:se:uu:diva-93151 (URN)0-87339-593-X (ISBN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
8. Variation of the effective exchange parameter across 3d-transition-metal series
Open this publication in new window or tab >>Variation of the effective exchange parameter across 3d-transition-metal series
2005 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 97, no 10, p. 10A317-Article in journal, Meeting abstract (Refereed) Published
Abstract [en]

The so-called effective exchange parameter J0 of the classical Heisenberg Hamiltonian for magnetic interactions is investigated as a function of volume and occupation of the valence band across 3d-transition-metal series in face-centered-cubic (fcc) metals, from Mn to Ni. We show that there exists a particular area in the volume-electron concentration phase space, where the effective exchange parameter behaves anomalously. The peculiarity, in combination with deviations of the electronic structure in real alloys from the rigid-band behavior, should lead to highly frustrated magnetic configurations that were predicted theoretically for the fcc Invar alloys.

National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-93152 (URN)10.1063/1.1855204 (DOI)
Conference
THE 49TH ANNUAL CONFERENCE ON MAGNETISM AND MAGNETIC MATERIALS / Electronic Structure and Itinerant Magnetism, November, 2004, Jacksonville, Florida
Available from: 2005-05-03 Created: 2005-05-03 Last updated: 2017-12-14Bibliographically approved
9. Origin of magnetic frustrations in Fe-Ni Invar alloys
Open this publication in new window or tab >>Origin of magnetic frustrations in Fe-Ni Invar alloys
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2005 In: Phys. Rev. B, Vol. 71, p. 054402-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-93153 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
10. Core-level shifts for surface bimetallic systems from first-principles theory: Pd-Mn structures on Pd(100)
Open this publication in new window or tab >>Core-level shifts for surface bimetallic systems from first-principles theory: Pd-Mn structures on Pd(100)
2003 In: Phys. Rev. B, Vol. 68, p. 045411-Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-93154 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
11. Core-level shifts for 2- and 3-dimensional bimetallic Pd_(x)Cu_(1-x) and Pd_(x)Ag_(1-x) alloys on Ru(0001)
Open this publication in new window or tab >>Core-level shifts for 2- and 3-dimensional bimetallic Pd_(x)Cu_(1-x) and Pd_(x)Ag_(1-x) alloys on Ru(0001)
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In: Phys. Rev. BArticle in journal (Refereed) Submitted
Identifiers
urn:nbn:se:uu:diva-93155 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved
12. On the relation between the electronic structure of thin film nanosandwiches and bulk alloys
Open this publication in new window or tab >>On the relation between the electronic structure of thin film nanosandwiches and bulk alloys
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In: Phys. Rev. BArticle in journal (Refereed) Submitted
Identifiers
urn:nbn:se:uu:diva-93156 (URN)
Available from: 2005-05-03 Created: 2005-05-03Bibliographically approved

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