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Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes
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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2001 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 63, no 3, 035103- p.Article in journal (Refereed) Published
Abstract [en]

The difficulty of converging the contribution of the spin-orbit interaction to the total energy within an ls basis in actinide electronic structure calculations is discussed in detail. In particular, it is demonstrated that the source of the poor convergence is the treatment of the actinide 6p states. The limitation of the standard approach to relativity in full potential methods is manifested in muffin-tin based methods by a dependence of the total energy on the choice of muffin-tin radius. Despite this limitation it is found that structural phase stabilities are not affected, nor are pressure induced phase transitions. In order to treat the relativistic spin-orbit coupling in as large a part of space as possible one should, in muffin-tin based calculations, use a radius that is touching, or near touching, for all calculated volumes.

Place, publisher, year, edition, pages
2001. Vol. 63, no 3, 035103- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-89501DOI: 10.1103/PhysRevB.63.035103OAI: oai:DiVA.org:uu-89501DiVA: diva2:161016
Available from: 2001-10-19 Created: 2001-10-19 Last updated: 2012-04-05Bibliographically 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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Nordström, LarsEriksson, Olle

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