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Quasiparticle and optical properties of BeH2
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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2007 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 3, 036223- p.Article in journal (Refereed) Published
Abstract [en]

The quasiparticle and optical properties of BeH2 are computed by means of the all-electron GW approximation in conjunction with the projector augmented wave (PAW) method. The GW approximation, through the calculation of the self-energy and the optical dielectric function in the random phase approximation, shows that BeH2 is a large band gap insulator. The results are discussed in view of future experiments.

Place, publisher, year, edition, pages
2007. Vol. 19, no 3, 036223- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-96896DOI: 10.1088/0953-8984/19/3/036223ISI: 000243724300030OAI: oai:DiVA.org:uu-96896DiVA: diva2:171626
Available from: 2008-03-20 Created: 2008-03-20 Last updated: 2012-03-15Bibliographically approved
In thesis
1. Hydrogen Storage Materials: Design, Catalysis, Thermodynamics, Structure and Optics
Open this publication in new window or tab >>Hydrogen Storage Materials: Design, Catalysis, Thermodynamics, Structure and Optics
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Hydrogen is abundant, uniformly distributed throughout the Earth's surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal synthetic fuel for a new world energetic matrix (renewable, secure and environmentally friendly) that could allow a sustainable future development. However, for this prospect to become a reality, efficient ways to produce, transport and store hydrogen still need to be developed. In the present thesis, theoretical studies of a number of potential hydrogen storage materials have been performed using density functional theory. In NaAlH4 doped with 3d transition metals (TM), the hypothesis of the formation of Ti-Al intermetallic alloy as the main catalytic mechanism for the hydrogen sorption reaction is supported. The gateway hypothesis for the catalysis mechanism in TM-doped MgH2 is confirmed through the investigation of MgH2 nano-clusters. Thermodynamics of Li-Mg-N-H systems are analyzed with good agreement between theory and experiments. Besides chemical hydrides, the metal-organic frameworks (MOFs) have also been investigated. Li-decorated MOF-5 is demonstrated to possess enhanced hydrogen gas uptake properties with a theoretically predicted storage capacity of 2 wt% at 300 K and low pressure.

The metal-hydrogen systems undergo many structural and electronic phase transitions induced by changes in pressure and/or temperature and/or H-concentration. It is important both from a fundamental and applied viewpoint to understand the underlying physics of these phenomena. Here, the pressure-induced structural phase transformations of NaBH4 and ErH3 were investigated. In the latter, an electronic transition is shown to accompany the structural modification. The electronic and optical properties of the low and high-pressure phases of crystalline MgH2 were calculated. The temperature-induced order-disorder transition in Li2NH is demonstrated to be triggered by Li sub-lattice melting. This result may contribute to a better understanding of the important solid-solid hydrogen storage reactions that involve this compound.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. x, 72 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 408
Keyword
Materials science, Hydrogen-storage materials, Density functional theory, Molecular dynamics, Catalysis, Thermodynamics, Optics, Materialvetenskap
Identifiers
urn:nbn:se:uu:diva-8574 (URN)978-91-554-7129-3 (ISBN)
Public defence
2008-04-11, Häggsalen, Ångstromlaboratoriet, SE-75121, Uppsala, 10:15
Opponent
Supervisors
Available from: 2008-03-20 Created: 2008-03-20Bibliographically approved

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Eriksson, OlleAhuja, Rajeev

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