Mohammad Asaduzzaman Chowdhury

Structural, Electronic, and Hydrogen-Storage Properties of Cubic Perovskite Hydride Mg3ZrH8: A First-Principles Study

The cubic perovskite hydride Mg3ZrH8 was investigated using density functional theory. The optimized lattice parameter is a = 4.7479 Å, giving a material-level gravimetric hydrogen storage capacity of 4.68 wt % and a volumetric hydrogen density of 125.1 kg H2 m–3. Phonon calculations show no imaginary frequencies, in...