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Electronic and optical properties of pressure induced phases of MgH2
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
2005 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 404, no 16, 220- p.Article in journal (Refereed) Published
Abstract [en]

The electronic and optical properties of pressure-induced phases of MgH2 are investigated using the full-potential linearized augmented plane wave method. The absorption features are investigated by means of the calculated complex dielectric function and the analysis are made based on the electronic structure. The phases as a whole exhibit a color neutral insulator behavior. The calculated band gap are in good agreement with earlier theoretical investigations. The absorption edges corrected by scissor operation matched quite well the experimental findings. The optical anisotropy has also been evaluated.

Place, publisher, year, edition, pages
2005. Vol. 404, no 16, 220- p.
Keyword [en]
hydrogen storage, magnisium hydride, electronic structure
Identifiers
URN: urn:nbn:se:uu:diva-77830OAI: oai:DiVA.org:uu-77830DiVA: diva2:105743
Available from: 2006-03-15 Created: 2006-03-15 Last updated: 2011-01-11

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Araujo, Carlos MoysesAhuja, Rajeev

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