Solid-state structures and properties of scandium hydride; hydrogen storage and switchable mirrors application*
Unité de Recherche Appliquée en Energies Renouvelables, URAER, Centre de Développement des énergies Renouvelables, CDER, 47133 Ghardaïa, Algeria
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Revised: 17 February 2016
Accepted: 19 February 2016
Published online: 3 May 2016
First-principles calculation has been performed on the rare earth hydride ScH2 for hydrogen storage and switchable mirror applications, using the pseudo-potentials and plane waves based on the density-functional theory (DFT). The electronic and structural properties are studied within both local-density and generalized gradient approximations for exchange energy. The formation energy and the optical properties have been investigated and discussed. Our calculated results are generally in good agreement with theoretical and experimental data.
© EDP Sciences, 2016