Eur. Phys. J. Appl. Phys. (2016) 74: 24614
https://doi.org/10.1051/epjap/2016150424

Regular Article

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

^a e-mail: khodja_kh@yahoo.fr

Received: 15 August 2015
Revised: 17 February 2016
Accepted: 19 February 2016
Published online: 3 May 2016

Abstract

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.