Electronic structure and optical properties of lightweight metal hydrides


Setten, M.J. van and Popa, V.A. and Wijs, G.A. de and Brocks, G. (2007) Electronic structure and optical properties of lightweight metal hydrides. Physical Review B: Condensed matter and materials physics, 75 (3). 035204. ISSN 1098-0121

open access
Abstract:We study the dielectric functions of the series of simple hydrides LiH, NaH, MgH2, and AlH3, and of the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4, and Mg(AlH4)2, using first-principles density-functional theory and GW calculations. All compounds are large gap insulators with GW single-particle band gaps varying from 3.5 eV in AlH3 to 6.6 eV in LiAlH4. Despite considerable differences between the band structures and the band gaps of the various compounds, their optical responses are qualitatively similar. In most of the spectra the optical absorption rises sharply above 6 eV and has a strong peak around 8 eV. The quantitative differences in the optical spectra are interpreted in terms of the structure and the electronic structure of the compounds. In the simple hydrides the valence bands are dominated by the hydrogen atoms, whereas the conduction bands have mixed contributions from the hydrogens and the metal cations. The electronic structure of the aluminium compounds is determined mainly by aluminium hydride complexes and their mutual interactions.
Item Type:Article
Copyright:© 2007 American Physical Society
Science and Technology (TNW)
Research Group:
Link to this item:http://purl.utwente.nl/publications/59105
Official URL:https://doi.org/10.1103/PhysRevB.75.035204
Export this item as:BibTeX
HTML Citation
Reference Manager


Repository Staff Only: item control page

Metis ID: 241530