1. Theoretical characterization of quaternary iridium based hydrides NaAeIrH6 (Ae = Ca, Ba and Sr).
- Author
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Bouras, S., Ghebouli, B., Benkerri, M., Ghebouli, M.A., Choutri, H., Louail, L., Chihi, T., Fatmi, M., Bouhemadou, A., Khenata, R., and Khachai, H.
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IRIDIUM , *HYDRIDES , *HYDROGEN storage , *THERMODYNAMICS , *PHASE transitions , *BAND gaps - Abstract
The quaternary iridium based hydrides NaAeIrH 6 (Ae = Ca, Ba and Sr) are promising candidates as hydrogen storage materials. We have studied the structural, elastic, electronic, optical and thermodynamic properties of NaAeIrH 6 (Ae = Ca, Ba and Sr) within the generalized gradient approximation, the local density approximation (LDA) and mBj in the frame of density functional perturbation theory. These alloys have a large indirect Γ–X band gap. The thermodynamic functions were computed using the phonon density of states. The origin of the possible transitions from valence band to conduction band was illustrated. By using the complex dielectric function, the optical properties such as absorption, reflectivity, loss function, refractive index and optical conductivity have been obtained. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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