F. T. Geldasa

Exploration of Physical Properties of Sodium‐Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study

In this work, first‐principles density functional theory (DFT) was used to investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of sodium hydride perovskites ANaH3 (A = Hf, Nb, Pd, Ru). All compounds crystallize in a stable cubic perovskite structure with negative formation...