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Geometric and electronic structure of PdMn bimetallic systems on Pd(100)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 65, no 3, 035410- p.Article in journal (Refereed) Published
Abstract [en]

An experimental and theoretical study of PdMn bimetallic systems formed on Pd~100! is presented. It isshown that a flat Mn monolayer can be formed at 90 K. A comparison of calculated Mn 3d density-of-statesand experimental valence photoemission and x-ray-absorption results suggests that the monolayer is antiferromagnetic,in line with earlier predictions. A similar comparison for the Pd~100!-Mn-c(232) alloy formedafter annealing to 570 K suggests a two-layer-thick alloy consisting of Pd and Mn atoms arranged in acheckerboard pattern. Core level photoemission results are consistent with this conjecture in that three differenttypes of Pd atoms bonded to Mn atoms are found. Total energy calculations demonstrate, however, that aPd-capped Cu3Au structure is energetically more favorable, but the system is not able to reach this state at theused annealing temperature. Kinetic thresholds must be overcome by heating and this is shown by the experimentaltrend in which the Mn atoms are situated at the surface at lower temperatures. Relaxation effects werealso calculated and the surface layer of the PdMn-terminated c(232) alloy was found to be buckled with thePd atoms situated above the Mn atoms, in quantitative agreement with a previous low-energy electron diffractionstudy.

Place, publisher, year, edition, pages
2002. Vol. 65, no 3, 035410- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-89503DOI: 10.1103/PhysRevB.65.035410OAI: oai:DiVA.org:uu-89503DiVA: diva2:161018
Available from: 2001-10-19 Created: 2001-10-19 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations
Open this publication in new window or tab >>Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations
2001 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Using ab initio electronic structure calculations based on density functional theory the crystal, electronic and magnetic structures of selected materials have been investigated. The materials which are the subjects of these investigations can be divided into two groups. Parts of the investigations have concerned actinides and rare earths, heavy elements with an f-shell electronic configuration. Here the effects of delocalization on EuCo2P2 have been studied as well as the effect of including relativistic interactions when calculating the properties of thorium. For EuCo2P2 it was found that at a low pressure the valence state of Eu changes from divalent to trivalent with associated effects on the crystal structure and magnetic state.

The other group of materials investigated are the metal-hydrogen and metal- lithium systems. Both of these have an important technological application in the form of batteries. Here the emphasis of the investigations has been the fundamental understanding of the mechanism of hydrogenation, and a novel theory explaining the driving force behind hydrogenation is suggested. Vanadium hydride, VHx, has been examined in detail and the reason for the anomalous non-isotropic expansion is explained. A scheme to make vanadium magnetic is also proposed.

Finally a method based on electron-hole coupled Green's functions has been used to facilitate the comparison between calculated electronic structures and X-ray absorption spectra. In connection to this a novel theory of charge transfer in the X-ray absorption process applied to transition metal oxides and lithium intercalated transition metal oxides is presented.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2001. 80 p.
Series
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 653
Keyword
Physics, actinides, metal-hydrogen systems, DFT, band structure, non-commensurate magnetism, Fysik
National Category
Physical Sciences
Research subject
Physics
Identifiers
urn:nbn:se:uu:diva-1469 (URN)91-554-5103-9 (ISBN)
Public defence
2001-09-28, the Ångström Laboratory, Uppsala University, Uppsala, 10:15
Opponent
Available from: 2001-10-19 Created: 2001-10-19Bibliographically approved

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