Structural, Elastic and Electronic Properties of Transition Metal Hydrides TiH2 and ZrH2 from First Principles Calculations

The current work is an investigation on the structural, elastic and electronic properties of TiH2 and ZrH2 in the cubic phase by means of first principles calculations conducted within density functional theory using full potential linearized augmented plane waves (FP-LAPW) method. Besides, the mechanical stability of our materials along with the hydrogen storage capacity and hydrogen desorption temperature have all been addressed. Generally, good agreement between our findings and those available in the literature is observed.