S. Shahrear

First‐Principles Investigation of Stable Rare‐Earth Perovskite TmLiH3 and YbLiH3 Hydrides for Solid‐State Hydrogen Storage

First‐principles density functional theory (DFT) computations were conducted to examine the structural, electrical, optical, mechanical, and hydrogen storage properties of the rare‐earth‐based perovskite hydrides XLiH3 (X = Tm, Yb). The cubic structures were optimized in space group Pm3¯m$Pm\bar{3}m$ with approximately...