NaMgH3 a perovskite-type hydride as advanced hydrogen storage systems: Electronic structure features

摘要

The physical properties of perovskite NaMgH3 has been comprehensively investigated by means of density functional theory. Calculations reveals that NaMgH3 is a wide band gap insulator. The angular momentum projected density of states and the valence electronic charge density explore that the NaMgH3 has high gravimetric and volumetric H densities. The calculated angular momentum projected density of states reveals that the hydrogen posses the highest density among Mg and Na. It has been found that a charge transfer occurs towards H atom. Complex first-order linear optical properties helps to further understand the physical properties of NaMgH3. Analyzing the optical properties reveals the NaMgH3 posses negative uniaxial anisotropy and the optical properties give deep insight into the electronic structure. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.