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Dynamical core-hole screening in the X-ray absorption spectra of graphite, C60, and carbon nanotubes: A first-principles electronic structure study
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
2006 In: Phys. Rev. B, Vol. 73, 075402-075410 p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2006. Vol. 73, 075402-075410 p.
URN: urn:nbn:se:uu:diva-94191OAI: oai:DiVA.org:uu-94191DiVA: diva2:167958
Available from: 2006-04-04 Created: 2006-04-04Bibliographically approved
In thesis
1. Theory of X-ray Absorption Spectra and Spin Transfer Torque
Open this publication in new window or tab >>Theory of X-ray Absorption Spectra and Spin Transfer Torque
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The subjects of the thesis are theoretical first principles calculations of X-ray absorption (XA) spectra and current induced spin transfer torque. XA spectra calculated from atomic multiplet theory and from band structure calculations, based on density functional theory for La0.7Sr0.3MnO3 have been compared to experiment. The comparison shows that the effect of the core hole created in the XA process must be considered in the calculation. The theory by Mahan, Nozières and De Dominicis (MND) of dynamical core hole screening is generalised to multiband systems and implemented in first principle calculations. Calculations of the XA spectrum of graphite, including dynamical core hole screening, are shown to better reproduce the relative intensity of the peaks in the experimental spectrum compared to static calculations based on the local density of state of a core excited atom. In combination with experiments the developed method to calculate XA spectra is used to investigate the electronic structure of mixed valent Yb, hydrogen storage in carbon nanotubes and the structure of liquid water. Moreover, a method to calculate the current induced spin transfer torque in materials with a helical spin density wave from first principles has been developed. The method is applied to rare earth metals and it is shown that a current along the axis of spin rotation induces a torque which gives rise to a rotation of the magnetisation direction.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2006. viii + 76 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 158
Physics, First principles calculations, X-ray absorption spectroscopy, Carbon nanotubes, Helical spin density waves, Hydrogen storage, Spin transfer torque, Fysik
National Category
Physical Sciences
urn:nbn:se:uu:diva-6685 (URN)91-554-6504-8 (ISBN)
Public defence
2006-04-28, Room 4, University main building, Övre Slottsgatan, Uppsala, 10:15
Available from: 2006-04-04 Created: 2006-04-04 Last updated: 2012-04-03Bibliographically approved

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