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The effect of hydrogenation on the crystal structure and magnetic state in Pd3Mn
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
2001 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, Vol. 226-230, no Part 1, 1040-1041 p.Article in journal (Refereed) Published
Abstract [en]

The effect of hydrogenation on the crystalstructure and magneticstate of Pd3Mn has been calculated using a full-potential linear augmented plane wave method in the local spin density approximation.When hydrogenated the system is observed to transform from the tetragonal Al3Zr structure to the cubic Cu3Au structure. When hydrogen is removed the system remains in a meta-stable cubic phase for an extended period of time. The structural transformations are associated with a change in the magneticstate. Our theoretical results of magnetic as well as crystalstructure stability are in agreement with experiments, especially the destabilization of the tetragonal structure for increased hydrogen concentration and complex magneticstructure of the cubic phases. The latter is analyzed in terms of Fermi surface nesting.

Place, publisher, year, edition, pages
2001. Vol. 226-230, no Part 1, 1040-1041 p.
Keyword [en]
Phase transformation, Spin spiral, Theory
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-89502DOI: 10.1016/S0304-8853(00)01199-9OAI: oai:DiVA.org:uu-89502DiVA: diva2:161017
Available from: 2001-10-19 Created: 2001-10-19 Last updated: 2012-04-03Bibliographically 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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Eriksson, OlleNordström, Lars

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