Hydrogen storage: Lattice dynamics of orthorhombic NaMgH 3

Abstract

In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH 3, devoted for hydrogen storage. Density functional theory using pseudopotential methods and generalized gradient approximation has been used. A good agreement between the calculated structural parameters and the experimental data was found. A linear-response approach for the density functional theory is used in order to derive the Born effective charge tensors, the dielectric permittivity tensors, the phonon frequencies at the center of the Brillouin zone, the phonon-dispersion curves and the corresponding density of states for NaMgH 3 material. The obtained phonon frequencies at the zone center ( Γ point) for the Raman-active and infrared-active modes are analyzed. Thermodynamic functions using the phonon density of states are also calculated.